EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CM5J1V7AUT
EPA CompTox	DTXSID60883159

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CM5J1V7AUT

EPA CompTox

DTXSID60883159


InChI Key	CLFHFIGNDKHDPG-FGCXHRIYSA-N
Smiles	C[S](=O)(=O)CC[C@@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](Cc1[nH]cnc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCCCCCCN
InChI	InChI=1S/C48H73N11O10S/c1-70(68,69)27-23-36(51)43(62)55-38(21-22-42(60)61)46(65)59-41(30-35-31-52-32-54-35)48(67)58-40(29-34-18-10-7-11-19-34)47(66)56-37(20-12-14-25-50)45(64)57-39(28-33-16-8-6-9-17-33)44(63)53-26-15-5-3-2-4-13-24-49/h6-11,16-19,31-32,36-41H,2-5,12-15,20-30,49-51H2,1H3,(H,52,54)(H,53,63)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,61)/t36-,37-,38+,39+,40+,41-/m1/s1

InChI Key

CLFHFIGNDKHDPG-FGCXHRIYSA-N

Smiles

C[S](=O)(=O)CC[C@@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](Cc1[nH]cnc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCCCCCCN

InChI

InChI=1S/C48H73N11O10S/c1-70(68,69)27-23-36(51)43(62)55-38(21-22-42(60)61)46(65)59-41(30-35-31-52-32-54-35)48(67)58-40(29-34-18-10-7-11-19-34)47(66)56-37(20-12-14-25-50)45(64)57-39(28-33-16-8-6-9-17-33)44(63)53-26-15-5-3-2-4-13-24-49/h6-11,16-19,31-32,36-41H,2-5,12-15,20-30,49-51H2,1H3,(H,52,54)(H,53,63)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,61)/t36-,37-,38+,39+,40+,41-/m1/s1

Property Name	Value
Molecular Formula	C48H73N11O10S1
Molecular Weight	995.53
AlogP	5.07
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	35.0
Polar Surface Area	373.72
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C48H73N11O10S1

Molecular Weight

995.53

AlogP

5.07

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

35.0

Polar Surface Area

373.72

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	105250-86-0
NORMAN SUSDAT
FDA SRS	CM5J1V7AUT

Resources

Reference

CAS NUMBER

105250-86-0

NORMAN SUSDAT

FDA SRS

CM5J1V7AUT

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

EBIRATIDE

Structure

Physicochemical Descriptors

Cross References