(2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C32H30N4O4 — CID 16725979

IUPAC(2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2nc(-c3ccccc3)c(C3CCCCC3)nc2c1
InChIInChI=1S/C32H30N4O4/c37-23-12-14-25-24(17-23)22(18-33-25)16-28(32(39)40)36-31(38)21-11-13-26-27(15-21)35-30(20-9-5-2-6-10-20)29(34-26)19-7-3-1-4-8-19/h1,3-4,7-8,11-15,17-18,20,28,33,37H,2,5-6,9-10,16H2,(H,36,38)(H,39,40)/t28-/m0/s1
InChIKeyGNGRMKGMEYDKGZ-NDEPHWFRSA-N
MW534.62 g/mol
LogP5.96
Rot. Bonds7

About (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

(2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 16725979) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID16725979
Molecular FormulaC32H30N4O4
Molecular Weight534.62 g/mol
Exact Mass534.23
IUPAC Name(2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2nc(-c3ccccc3)c(C3CCCCC3)nc2c1
InChIInChI=1S/C32H30N4O4/c37-23-12-14-25-24(17-23)22(18-33-25)16-28(32(39)40)36-31(38)21-11-13-26-27(15-21)35-30(20-9-5-2-6-10-20)29(34-26)19-7-3-1-4-8-19/h1,3-4,7-8,11-15,17-18,20,28,33,37H,2,5-6,9-10,16H2,(H,36,38)(H,39,40)/t28-/m0/s1
InChIKeyGNGRMKGMEYDKGZ-NDEPHWFRSA-N
XLogP5.96
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 16725979) is (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2nc(-c3ccccc3)c(C3CCCCC3)nc2c1.
What is the InChIKey of (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is GNGRMKGMEYDKGZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H30N4O4/c37-23-12-14-25-24(17-23)22(18-33-25)16-28(32(39)40)36-31(38)21-11-13-26-27(15-21)35-30(20-9-5-2-6-10-20)29(34-26)19-7-3-1-4-8-19/h1,3-4,7-8,11-15,17-18,20,28,33,37H,2,5-6,9-10,16H2,(H,36,38)(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 534.62 g/mol, XLogP of 5.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyclohexyl-2-phenylquinoxaline-6-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 16725979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).