2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid

C29H40N8O11 — CID 155516398

IUPAC2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)OCc2ccccc2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIInChI=1S/C29H40N8O11/c1-3-13(2)24-29(47)36-18(10-22(32)40)27(45)35-17(9-21(31)39)26(44)34-16(8-20(30)38)25(43)33-15-7-5-4-6-14(15)12-48-19(11-23(41)42)28(46)37-24/h4-7,13,16-19,24H,3,8-12H2,1-2H3,(H2,30,38)(H2,31,39)(H2,32,40)(H,33,43)(H,34,44)(H,35,45)(H,36,47)(H,37,46)(H,41,42)/t13-,16-,17-,18+,19+,24-/m0/s1
InChIKeyWEOAEIBMWXOFLP-XODPCHPUSA-N
MW676.68 g/mol
LogP-3.39
Rot. Bonds10

About 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid

2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid (PubChem CID 155516398) has the molecular formula C29H40N8O11 and a molecular weight of 676.68 g/mol. Its IUPAC name is 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid
PubChem CID155516398
Molecular FormulaC29H40N8O11
Molecular Weight676.68 g/mol
Exact Mass676.28
IUPAC Name2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)OCc2ccccc2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIInChI=1S/C29H40N8O11/c1-3-13(2)24-29(47)36-18(10-22(32)40)27(45)35-17(9-21(31)39)26(44)34-16(8-20(30)38)25(43)33-15-7-5-4-6-14(15)12-48-19(11-23(41)42)28(46)37-24/h4-7,13,16-19,24H,3,8-12H2,1-2H3,(H2,30,38)(H2,31,39)(H2,32,40)(H,33,43)(H,34,44)(H,35,45)(H,36,47)(H,37,46)(H,41,42)/t13-,16-,17-,18+,19+,24-/m0/s1
InChIKeyWEOAEIBMWXOFLP-XODPCHPUSA-N
XLogP-3.39
TPSA321.30 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 5-3.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid?
The IUPAC name of 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid (CID 155516398) is 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid.
What is the SMILES notation for 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid?
The canonical SMILES for 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)OCc2ccccc2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O.
What is the InChIKey of 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid?
The InChIKey is WEOAEIBMWXOFLP-XODPCHPUSA-N. The full InChI is InChI=1S/C29H40N8O11/c1-3-13(2)24-29(47)36-18(10-22(32)40)27(45)35-17(9-21(31)39)26(44)34-16(8-20(30)38)25(43)33-15-7-5-4-6-14(15)12-48-19(11-23(41)42)28(46)37-24/h4-7,13,16-19,24H,3,8-12H2,1-2H3,(H2,30,38)(H2,31,39)(H2,32,40)(H,33,43)(H,34,44)(H,35,45)(H,36,47)(H,37,46)(H,41,42)/t13-,16-,17-,18+,19+,24-/m0/s1.
What are the key properties of 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid?
2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid has a molecular weight of 676.68 g/mol, XLogP of -3.39, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,7S,10R,13S,16R)-4,7,10-tris(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-3,6,9,12,15-pentaoxo-17-oxa-2,5,8,11,14-pentazabicyclo[17.4.0]tricosa-1(23),19,21-trien-16-yl]acetic acid is sourced from PubChem (CID 155516398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).