EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2P8NSB75RS
EPA CompTox	DTXSID501023460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2P8NSB75RS

EPA CompTox

DTXSID501023460


InChI Key	VIFAMMRBZBWEID-JOHMJIRDSA-N
Smiles	CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
InChI	InChI=1S/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27-,28-,29?,30?,34?/m0/s1

InChI Key

VIFAMMRBZBWEID-JOHMJIRDSA-N

Smiles

CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O

InChI

InChI=1S/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27-,28-,29?,30?,34?/m0/s1

Property Name	Value
Molecular Formula	C42H64N12O12S2
Molecular Weight	992.42
AlogP	5.03
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	15.0
Number of Rotational Bond	16.0
Polar Surface Area	426.93
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C42H64N12O12S2

Molecular Weight

992.42

AlogP

5.03

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

15.0

Number of Rotational Bond

16.0

Polar Surface Area

426.93

Heavy Atoms

68.0

Resources	Reference
CAS NUMBER	4117-65-1
NORMAN SUSDAT
FDA SRS	2P8NSB75RS

Resources

Reference

CAS NUMBER

4117-65-1

NORMAN SUSDAT

FDA SRS

2P8NSB75RS

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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