EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5355S3W1IS
EPA CompTox	DTXSID40145787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5355S3W1IS

EPA CompTox

DTXSID40145787


InChI Key	SASWSEQJAITMKS-JJNNLWIXSA-N
Smiles	CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1[nH]cnc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C(C)C)C(=O)NCc4ccccn4
InChI	InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1

InChI Key

SASWSEQJAITMKS-JJNNLWIXSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1[nH]cnc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C(C)C)C(=O)NCc4ccccn4

InChI

InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Property Name	Value
Molecular Formula	C50H75N9O8
Molecular Weight	929.57
AlogP	8.06
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	23.0
Polar Surface Area	242.01
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C50H75N9O8

Molecular Weight

929.57

AlogP

8.06

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

23.0

Polar Surface Area

242.01

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	103336-05-6
NORMAN SUSDAT
FDA SRS	5355S3W1IS

Resources

Reference

CAS NUMBER

103336-05-6

NORMAN SUSDAT

FDA SRS

5355S3W1IS

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

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Structure

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