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

C32H35FN4O3S — CID 59063769

IUPAC(3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
SMILESCc1cccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@H](C)c4ccccc4F)cc32)c1
InChIInChI=1S/C32H35FN4O3S/c1-22-8-6-10-26(18-22)41(39,40)35-30-13-7-9-24-14-15-25(20-28(24)30)37(21-31-34-16-17-36(31)3)32(38)19-23(2)27-11-4-5-12-29(27)33/h4-6,8,10-12,14-18,20,23,30,35H,7,9,13,19,21H2,1-3H3/t23-,30-/m0/s1
InChIKeyWNEVTTULOSOOSR-JHOBJCJYSA-N
MW574.72 g/mol
LogP5.95
Rot. Bonds9

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

(3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide (PubChem CID 59063769) has the molecular formula C32H35FN4O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
PubChem CID59063769
Molecular FormulaC32H35FN4O3S
Molecular Weight574.72 g/mol
Exact Mass574.24
IUPAC Name(3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
SMILESCc1cccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@H](C)c4ccccc4F)cc32)c1
InChIInChI=1S/C32H35FN4O3S/c1-22-8-6-10-26(18-22)41(39,40)35-30-13-7-9-24-14-15-25(20-28(24)30)37(21-31-34-16-17-36(31)3)32(38)19-23(2)27-11-4-5-12-29(27)33/h4-6,8,10-12,14-18,20,23,30,35H,7,9,13,19,21H2,1-3H3/t23-,30-/m0/s1
InChIKeyWNEVTTULOSOOSR-JHOBJCJYSA-N
XLogP5.95
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?
The IUPAC name of (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide (CID 59063769) is (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide is Cc1cccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@H](C)c4ccccc4F)cc32)c1.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?
The InChIKey is WNEVTTULOSOOSR-JHOBJCJYSA-N. The full InChI is InChI=1S/C32H35FN4O3S/c1-22-8-6-10-26(18-22)41(39,40)35-30-13-7-9-24-14-15-25(20-28(24)30)37(21-31-34-16-17-36(31)3)32(38)19-23(2)27-11-4-5-12-29(27)33/h4-6,8,10-12,14-18,20,23,30,35H,7,9,13,19,21H2,1-3H3/t23-,30-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?
(3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide has a molecular weight of 574.72 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide is sourced from PubChem (CID 59063769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).