(3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

C30H31FN4O3S — CID 59914109

IUPAC(3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc(F)c1)CC2)c1ccccc1
InChIInChI=1S/C30H31FN4O3S/c1-21(22-7-4-3-5-8-22)17-30(36)35(20-29-32-15-16-34(29)2)25-13-11-23-12-14-28(27(23)19-25)33-39(37,38)26-10-6-9-24(31)18-26/h3-11,13,15-16,18-19,21,28,33H,12,14,17,20H2,1-2H3/t21-,28-/m0/s1
InChIKeyFRUNJECDXKQWJW-KMRXNPHXSA-N
MW546.67 g/mol
LogP5.25
Rot. Bonds9

About (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

(3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (PubChem CID 59914109) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
PubChem CID59914109
Molecular FormulaC30H31FN4O3S
Molecular Weight546.67 g/mol
Exact Mass546.21
IUPAC Name(3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc(F)c1)CC2)c1ccccc1
InChIInChI=1S/C30H31FN4O3S/c1-21(22-7-4-3-5-8-22)17-30(36)35(20-29-32-15-16-34(29)2)25-13-11-23-12-14-28(27(23)19-25)33-39(37,38)26-10-6-9-24(31)18-26/h3-11,13,15-16,18-19,21,28,33H,12,14,17,20H2,1-2H3/t21-,28-/m0/s1
InChIKeyFRUNJECDXKQWJW-KMRXNPHXSA-N
XLogP5.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (CID 59914109) is (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc(F)c1)CC2)c1ccccc1.
What is the InChIKey of (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The InChIKey is FRUNJECDXKQWJW-KMRXNPHXSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-21(22-7-4-3-5-8-22)17-30(36)35(20-29-32-15-16-34(29)2)25-13-11-23-12-14-28(27(23)19-25)33-39(37,38)26-10-6-9-24(31)18-26/h3-11,13,15-16,18-19,21,28,33H,12,14,17,20H2,1-2H3/t21-,28-/m0/s1.
What are the key properties of (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
(3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide has a molecular weight of 546.67 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is sourced from PubChem (CID 59914109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).