(2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid

C29H28ClN5O6 — CID 68819230

IUPAC(2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
SMILESN[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
InChIInChI=1S/C29H28ClN5O6/c30-22-11-17(26(37)33-13-16-4-3-5-19(36)10-16)8-9-21(22)27(38)35-25(29(40)41)15-34-28(39)23(31)12-18-14-32-24-7-2-1-6-20(18)24/h1-11,14,23,25,32,36H,12-13,15,31H2,(H,33,37)(H,34,39)(H,35,38)(H,40,41)/t23-,25+/m1/s1
InChIKeyCLISROGLOXBNHM-NOZRDPDXSA-N
MW578.03 g/mol
LogP2.33
Rot. Bonds11

About (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid

(2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid (PubChem CID 68819230) has the molecular formula C29H28ClN5O6 and a molecular weight of 578.03 g/mol. Its IUPAC name is (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
PubChem CID68819230
Molecular FormulaC29H28ClN5O6
Molecular Weight578.03 g/mol
Exact Mass577.17
IUPAC Name(2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
SMILESN[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
InChIInChI=1S/C29H28ClN5O6/c30-22-11-17(26(37)33-13-16-4-3-5-19(36)10-16)8-9-21(22)27(38)35-25(29(40)41)15-34-28(39)23(31)12-18-14-32-24-7-2-1-6-20(18)24/h1-11,14,23,25,32,36H,12-13,15,31H2,(H,33,37)(H,34,39)(H,35,38)(H,40,41)/t23-,25+/m1/s1
InChIKeyCLISROGLOXBNHM-NOZRDPDXSA-N
XLogP2.33
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.03
LogP ≤ 52.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic 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 (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid (CID 68819230) is (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid is N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?
The InChIKey is CLISROGLOXBNHM-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H28ClN5O6/c30-22-11-17(26(37)33-13-16-4-3-5-19(36)10-16)8-9-21(22)27(38)35-25(29(40)41)15-34-28(39)23(31)12-18-14-32-24-7-2-1-6-20(18)24/h1-11,14,23,25,32,36H,12-13,15,31H2,(H,33,37)(H,34,39)(H,35,38)(H,40,41)/t23-,25+/m1/s1.
What are the key properties of (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?
(2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid has a molecular weight of 578.03 g/mol, XLogP of 2.33, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 68819230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).