EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VRC4754D50
EPA CompTox	DTXSID801009134

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VRC4754D50

EPA CompTox

DTXSID801009134


InChI Key	DPUYCSDGMSDKKV-UHFFFAOYSA-N
Smiles	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC
InChI	InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1

InChI Key

DPUYCSDGMSDKKV-UHFFFAOYSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC

InChI

InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1

Property Name	Value
Molecular Formula	C27H48N6O6
Molecular Weight	552.36
AlogP	4.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	14.0
Polar Surface Area	183.26
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C27H48N6O6

Molecular Weight

552.36

AlogP

4.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

14.0

Polar Surface Area

183.26

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	9007-58-3
NORMAN SUSDAT
FDA SRS	VRC4754D50
PubChem	4472335
ChemSpider	3670708.0

Resources

Reference

CAS NUMBER

9007-58-3

NORMAN SUSDAT

FDA SRS

VRC4754D50

PubChem

4472335

ChemSpider

3670708.0

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

ELASTIN

Structure

Physicochemical Descriptors

Cross References