EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C3E5QBF1R6

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C3E5QBF1R6


InChI Key	UUUHXMGGBIUAPW-CSCXCSGISA-N
Smiles	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]5CCC(=O)N5)C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(O)=O
InChI	InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1

InChI Key

UUUHXMGGBIUAPW-CSCXCSGISA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]5CCC(=O)N5)C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(O)=O

InChI

InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1

Property Name	Value
Molecular Formula	C53H76N14O12
Molecular Weight	1100.58
AlogP	3.8
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	24.0
Polar Surface Area	403.26
Heavy Atoms	79.0

Property Name

Value

Molecular Formula

C53H76N14O12

Molecular Weight

1100.58

AlogP

3.8

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

24.0

Polar Surface Area

403.26

Heavy Atoms

79.0

Resources	Reference
CAS NUMBER	35115-60-7
NORMAN SUSDAT
FDA SRS	C3E5QBF1R6

Resources

Reference

CAS NUMBER

35115-60-7

NORMAN SUSDAT

FDA SRS

C3E5QBF1R6

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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