N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide

C30H33N3O6S — CID 155924777

IUPACN-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2oc(=O)ccc2c1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C30H33N3O6S/c1-20(2)18-33(40(37,38)25-12-10-24(31)11-13-25)19-27(34)26(16-21-6-4-3-5-7-21)32-30(36)23-8-14-28-22(17-23)9-15-29(35)39-28/h3-15,17,20,26-27,34H,16,18-19,31H2,1-2H3,(H,32,36)/t26-,27+/m0/s1
InChIKeyDLVWRVNLMLSWAC-RRPNLBNLSA-N
MW563.68 g/mol
LogP3.42
Rot. Bonds11

About N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide (PubChem CID 155924777) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide
PubChem CID155924777
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC NameN-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2oc(=O)ccc2c1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C30H33N3O6S/c1-20(2)18-33(40(37,38)25-12-10-24(31)11-13-25)19-27(34)26(16-21-6-4-3-5-7-21)32-30(36)23-8-14-28-22(17-23)9-15-29(35)39-28/h3-15,17,20,26-27,34H,16,18-19,31H2,1-2H3,(H,32,36)/t26-,27+/m0/s1
InChIKeyDLVWRVNLMLSWAC-RRPNLBNLSA-N
XLogP3.42
TPSA142.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide?
The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide (CID 155924777) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2oc(=O)ccc2c1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide?
The InChIKey is DLVWRVNLMLSWAC-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-20(2)18-33(40(37,38)25-12-10-24(31)11-13-25)19-27(34)26(16-21-6-4-3-5-7-21)32-30(36)23-8-14-28-22(17-23)9-15-29(35)39-28/h3-15,17,20,26-27,34H,16,18-19,31H2,1-2H3,(H,32,36)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide?
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxochromene-6-carboxamide is sourced from PubChem (CID 155924777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).