(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid

C30H28ClN5O6 — CID 57140061

IUPAC(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)C(=O)O)c(Cl)c1
InChIInChI=1S/C30H28ClN5O6/c31-22-11-17(27(38)33-13-16-4-3-5-18(37)10-16)8-9-20(22)28(39)36-26(30(41)42)15-34-29(40)24-12-21-19-6-1-2-7-23(19)35-25(21)14-32-24/h1-11,24,26,32,35,37H,12-15H2,(H,33,38)(H,34,40)(H,36,39)(H,41,42)/t24-,26-/m0/s1
InChIKeyVGELGQMAHZNRFN-AHWVRZQESA-N
MW590.04 g/mol
LogP2.47
Rot. Bonds9

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid (PubChem CID 57140061) has the molecular formula C30H28ClN5O6 and a molecular weight of 590.04 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
PubChem CID57140061
Molecular FormulaC30H28ClN5O6
Molecular Weight590.04 g/mol
Exact Mass589.17
IUPAC Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)C(=O)O)c(Cl)c1
InChIInChI=1S/C30H28ClN5O6/c31-22-11-17(27(38)33-13-16-4-3-5-18(37)10-16)8-9-20(22)28(39)36-26(30(41)42)15-34-29(40)24-12-21-19-6-1-2-7-23(19)35-25(21)14-32-24/h1-11,24,26,32,35,37H,12-15H2,(H,33,38)(H,34,40)(H,36,39)(H,41,42)/t24-,26-/m0/s1
InChIKeyVGELGQMAHZNRFN-AHWVRZQESA-N
XLogP2.47
TPSA172.65 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.04
LogP ≤ 52.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid (CID 57140061) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid is O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid?
The InChIKey is VGELGQMAHZNRFN-AHWVRZQESA-N. The full InChI is InChI=1S/C30H28ClN5O6/c31-22-11-17(27(38)33-13-16-4-3-5-18(37)10-16)8-9-20(22)28(39)36-26(30(41)42)15-34-29(40)24-12-21-19-6-1-2-7-23(19)35-25(21)14-32-24/h1-11,24,26,32,35,37H,12-15H2,(H,33,38)(H,34,40)(H,36,39)(H,41,42)/t24-,26-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid?
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid has a molecular weight of 590.04 g/mol, XLogP of 2.47, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57140061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).