EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5P57R7IR6J

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5P57R7IR6J


InChI Key	AGPBDTZFIQXTPB-LPVZYQQFSA-N
Smiles	CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)N=C)C(=O)N[C@@H](Cc4ccccc4)C=O
InChI	InChI=1S/C44H56N8O7/c1-27(2)39(44(59)48-32(26-53)22-29-12-6-5-7-13-29)52-41(56)36(16-10-11-21-45)49-43(58)38(24-31-25-47-35-15-9-8-14-34(31)35)51-42(57)37(50-40(55)28(3)46-4)23-30-17-19-33(54)20-18-30/h5-9,12-15,17-20,25-28,32,36-39,47,54H,4,10-11,16,21-24,45H2,1-3H3,(H,48,59)(H,49,58)(H,50,55)(H,51,57)(H,52,56)/t28-,32-,36-,37-,38+,39-/m0/s1

InChI Key

AGPBDTZFIQXTPB-LPVZYQQFSA-N

Smiles

CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)N=C)C(=O)N[C@@H](Cc4ccccc4)C=O

InChI

InChI=1S/C44H56N8O7/c1-27(2)39(44(59)48-32(26-53)22-29-12-6-5-7-13-29)52-41(56)36(16-10-11-21-45)49-43(58)38(24-31-25-47-35-15-9-8-14-34(31)35)51-42(57)37(50-40(55)28(3)46-4)23-30-17-19-33(54)20-18-30/h5-9,12-15,17-20,25-28,32,36-39,47,54H,4,10-11,16,21-24,45H2,1-3H3,(H,48,59)(H,49,58)(H,50,55)(H,51,57)(H,52,56)/t28-,32-,36-,37-,38+,39-/m0/s1

Property Name	Value
Molecular Formula	C44H56N8O7
Molecular Weight	808.43
AlogP	6.6
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	23.0
Polar Surface Area	254.42
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C44H56N8O7

Molecular Weight

808.43

AlogP

6.6

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

23.0

Polar Surface Area

254.42

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	81377-02-8
NORMAN SUSDAT
FDA SRS	5P57R7IR6J

Resources

Reference

CAS NUMBER

81377-02-8

NORMAN SUSDAT

FDA SRS

5P57R7IR6J

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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