(3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

C31H33FN4O3S — CID 10187867

IUPAC(3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-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)CCC2)c1ccccc1
InChIInChI=1S/C31H33FN4O3S/c1-22(23-8-4-3-5-9-23)18-31(37)36(21-30-33-16-17-35(30)2)26-15-14-24-10-6-13-29(28(24)20-26)34-40(38,39)27-12-7-11-25(32)19-27/h3-5,7-9,11-12,14-17,19-20,22,29,34H,6,10,13,18,21H2,1-2H3/t22-,29-/m0/s1
InChIKeyRDXXJBFUBGVRQZ-ZTOMLWHTSA-N
MW560.70 g/mol
LogP5.64
Rot. Bonds9

About (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

(3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (PubChem CID 10187867) has the molecular formula C31H33FN4O3S and a molecular weight of 560.70 g/mol. Its IUPAC name is (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
PubChem CID10187867
Molecular FormulaC31H33FN4O3S
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Name(3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-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)CCC2)c1ccccc1
InChIInChI=1S/C31H33FN4O3S/c1-22(23-8-4-3-5-9-23)18-31(37)36(21-30-33-16-17-35(30)2)26-15-14-24-10-6-13-29(28(24)20-26)34-40(38,39)27-12-7-11-25(32)19-27/h3-5,7-9,11-12,14-17,19-20,22,29,34H,6,10,13,18,21H2,1-2H3/t22-,29-/m0/s1
InChIKeyRDXXJBFUBGVRQZ-ZTOMLWHTSA-N
XLogP5.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-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-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (CID 10187867) is (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-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)CCC2)c1ccccc1.
What is the InChIKey of (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The InChIKey is RDXXJBFUBGVRQZ-ZTOMLWHTSA-N. The full InChI is InChI=1S/C31H33FN4O3S/c1-22(23-8-4-3-5-9-23)18-31(37)36(21-30-33-16-17-35(30)2)26-15-14-24-10-6-13-29(28(24)20-26)34-40(38,39)27-12-7-11-25(32)19-27/h3-5,7-9,11-12,14-17,19-20,22,29,34H,6,10,13,18,21H2,1-2H3/t22-,29-/m0/s1.
What are the key properties of (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
(3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide has a molecular weight of 560.70 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is sourced from PubChem (CID 10187867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).