(2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C32H27N3O6S — CID 69150203

IUPAC(2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC1(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C=CC(c2ccccc2)C=C1)c1cc2ccccc2o1
InChIInChI=1S/C32H27N3O6S/c36-30(29-19-23-10-4-7-13-28(23)41-29)34-32(16-14-22(15-17-32)21-8-2-1-3-9-21)42(39,40)35-27(31(37)38)18-24-20-33-26-12-6-5-11-25(24)26/h1-17,19-20,22,27,33,35H,18H2,(H,34,36)(H,37,38)/t22?,27-,32?/m0/s1
InChIKeyLNPVZQZWPNKRHQ-OWDVRYIHSA-N
MW581.65 g/mol
LogP4.87
Rot. Bonds9

About (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 69150203) has the molecular formula C32H27N3O6S and a molecular weight of 581.65 g/mol. Its IUPAC name is (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID69150203
Molecular FormulaC32H27N3O6S
Molecular Weight581.65 g/mol
Exact Mass581.16
IUPAC Name(2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC1(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C=CC(c2ccccc2)C=C1)c1cc2ccccc2o1
InChIInChI=1S/C32H27N3O6S/c36-30(29-19-23-10-4-7-13-28(23)41-29)34-32(16-14-22(15-17-32)21-8-2-1-3-9-21)42(39,40)35-27(31(37)38)18-24-20-33-26-12-6-5-11-25(24)26/h1-17,19-20,22,27,33,35H,18H2,(H,34,36)(H,37,38)/t22?,27-,32?/m0/s1
InChIKeyLNPVZQZWPNKRHQ-OWDVRYIHSA-N
XLogP4.87
TPSA141.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 69150203) is (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(NC1(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C=CC(c2ccccc2)C=C1)c1cc2ccccc2o1.
What is the InChIKey of (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LNPVZQZWPNKRHQ-OWDVRYIHSA-N. The full InChI is InChI=1S/C32H27N3O6S/c36-30(29-19-23-10-4-7-13-28(23)41-29)34-32(16-14-22(15-17-32)21-8-2-1-3-9-21)42(39,40)35-27(31(37)38)18-24-20-33-26-12-6-5-11-25(24)26/h1-17,19-20,22,27,33,35H,18H2,(H,34,36)(H,37,38)/t22?,27-,32?/m0/s1.
What are the key properties of (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 581.65 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(1-benzofuran-2-carbonylamino)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 69150203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).