(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide

C29H34N4O3S — CID 166025571

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](C)c4ccccc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H34N4O3S/c1-21-10-13-27(14-11-21)37(35,36)33-28-15-12-23(17-25(28)19-31-33)18-26(32(3)4)20-30-29(34)16-22(2)24-8-6-5-7-9-24/h5-15,17,19,22,26H,16,18,20H2,1-4H3,(H,30,34)/t22-,26+/m1/s1
InChIKeyKPJGPMGJMCWANT-GJZUVCINSA-N
MW518.68 g/mol
LogP4.36
Rot. Bonds10

About (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide

(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide (PubChem CID 166025571) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide
PubChem CID166025571
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](C)c4ccccc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H34N4O3S/c1-21-10-13-27(14-11-21)37(35,36)33-28-15-12-23(17-25(28)19-31-33)18-26(32(3)4)20-30-29(34)16-22(2)24-8-6-5-7-9-24/h5-15,17,19,22,26H,16,18,20H2,1-4H3,(H,30,34)/t22-,26+/m1/s1
InChIKeyKPJGPMGJMCWANT-GJZUVCINSA-N
XLogP4.36
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 10072401
CID 10072401
CID 44528589
CID 44528589
CID 44528590
CID 44528590
CID 71737618
CID 71737618
CID 71737681
CID 71737681
CID 166025427
CID 166025427
CID 66610384
CID 66610384
CID 166025437
CID 166025437
CID 166025509
CID 166025509
CID 166025589
CID 166025589
CID 166025303
CID 166025303
CID 166025327
CID 166025327

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide (CID 166025571) is (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](C)c4ccccc4)N(C)C)ccc32)cc1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide?
The InChIKey is KPJGPMGJMCWANT-GJZUVCINSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-21-10-13-27(14-11-21)37(35,36)33-28-15-12-23(17-25(28)19-31-33)18-26(32(3)4)20-30-29(34)16-22(2)24-8-6-5-7-9-24/h5-15,17,19,22,26H,16,18,20H2,1-4H3,(H,30,34)/t22-,26+/m1/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide has a molecular weight of 518.68 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide is sourced from PubChem (CID 166025571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).