EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7WAL1X78KV
EPA CompTox	DTXSID401018923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7WAL1X78KV

EPA CompTox

DTXSID401018923


InChI Key	JYPVVOOBQVVUQV-CGHBYZBKSA-N
Smiles	O=C(O)C(NC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)N)CCCNC(=N)N)C(C)C)CC2=CC=C(O)C=C2)C(C)C)CC=3N=CNC3)CCC1)CC=4C=CC=CC4
InChI	InChI=1/C49H70N14O11/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55)

InChI Key

JYPVVOOBQVVUQV-CGHBYZBKSA-N

Smiles

O=C(O)C(NC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)N)CCCNC(=N)N)C(C)C)CC2=CC=C(O)C=C2)C(C)C)CC=3N=CNC3)CCC1)CC=4C=CC=CC4

InChI

InChI=1/C49H70N14O11/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55)

Property Name	Value
Molecular Formula	C49H70N14O11
Molecular Weight	1030.53
AlogP	4.0
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	15.0
Number of Rotational Bond	28.0
Polar Surface Area	434.06
Heavy Atoms	74.0

Property Name

Value

Molecular Formula

C49H70N14O11

Molecular Weight

1030.53

AlogP

4.0

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

15.0

Number of Rotational Bond

28.0

Polar Surface Area

434.06

Heavy Atoms

74.0

Resources	Reference
CAS NUMBER	53-73-6
NORMAN SUSDAT
FDA SRS	7WAL1X78KV
PubChem	10351092

Resources

Reference

CAS NUMBER

53-73-6

NORMAN SUSDAT

FDA SRS

7WAL1X78KV

PubChem

10351092

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

ANGIOTENSINAMIDE

Structure

Physicochemical Descriptors

Cross References