EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E6S6E1F19M

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E6S6E1F19M


InChI Key	VJBAWMTTYDQWBO-MQENXCALSA-N
Smiles	C[C@@H](N)C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc4ccc5ccccc5c4
InChI	InChI=1S/C45H55N9O6/c1-27(47)40(55)54-43(58)37(18-10-11-21-46)51-44(59)38(24-29-12-4-3-5-13-29)53-45(60)39(25-33-26-49-36-17-9-8-16-34(33)36)52-41(56)28(2)50-42(57)35(48)23-30-19-20-31-14-6-7-15-32(31)22-30/h3-9,12-17,19-20,22,26-28,35,37-39,49H,10-11,18,21,23-25,46-48H2,1-2H3,(H,50,57)(H,51,59)(H,52,56)(H,53,60)(H,54,55,58)/t27-,28+,35-,37+,38-,39+/m1/s1

InChI Key

VJBAWMTTYDQWBO-MQENXCALSA-N

Smiles

C[C@@H](N)C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc4ccc5ccccc5c4

InChI

InChI=1S/C45H55N9O6/c1-27(47)40(55)54-43(58)37(18-10-11-21-46)51-44(59)38(24-29-12-4-3-5-13-29)53-45(60)39(25-33-26-49-36-17-9-8-16-34(33)36)52-41(56)28(2)50-42(57)35(48)23-30-19-20-31-14-6-7-15-32(31)22-30/h3-9,12-17,19-20,22,26-28,35,37-39,49H,10-11,18,21,23-25,46-48H2,1-2H3,(H,50,57)(H,51,59)(H,52,56)(H,53,60)(H,54,55,58)/t27-,28+,35-,37+,38-,39+/m1/s1

Property Name	Value
Molecular Formula	C45H55N9O6
Molecular Weight	817.43
AlogP	5.96
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	20.0
Polar Surface Area	273.87
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C45H55N9O6

Molecular Weight

817.43

AlogP

5.96

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

20.0

Polar Surface Area

273.87

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	158861-67-7
NORMAN SUSDAT
FDA SRS	E6S6E1F19M

Resources

Reference

CAS NUMBER

158861-67-7

NORMAN SUSDAT

FDA SRS

E6S6E1F19M

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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