(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide

C30H37N5O3S — CID 166025342

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C(C)C)N(C)C)ccc32)cc1
InChIInChI=1S/C30H37N5O3S/c1-21(2)28(24-7-6-14-31-18-24)17-30(36)32-20-26(34(4)5)16-23-10-13-29-25(15-23)19-33-35(29)39(37,38)27-11-8-22(3)9-12-27/h6-15,18-19,21,26,28H,16-17,20H2,1-5H3,(H,32,36)/t26-,28-/m0/s1
InChIKeyPWLJFUXQCRSNMY-XCZPVHLTSA-N
MW547.73 g/mol
LogP4.40
Rot. Bonds11

About (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide

(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide (PubChem CID 166025342) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide
PubChem CID166025342
Molecular FormulaC30H37N5O3S
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C(C)C)N(C)C)ccc32)cc1
InChIInChI=1S/C30H37N5O3S/c1-21(2)28(24-7-6-14-31-18-24)17-30(36)32-20-26(34(4)5)16-23-10-13-29-25(15-23)19-33-35(29)39(37,38)27-11-8-22(3)9-12-27/h6-15,18-19,21,26,28H,16-17,20H2,1-5H3,(H,32,36)/t26-,28-/m0/s1
InChIKeyPWLJFUXQCRSNMY-XCZPVHLTSA-N
XLogP4.40
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
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2-amino-N-[(2R)-1-[7-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide (CID 166025342) is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](c4cccnc4)C(C)C)N(C)C)ccc32)cc1.
What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide?
The InChIKey is PWLJFUXQCRSNMY-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-21(2)28(24-7-6-14-31-18-24)17-30(36)32-20-26(34(4)5)16-23-10-13-29-25(15-23)19-33-35(29)39(37,38)27-11-8-22(3)9-12-27/h6-15,18-19,21,26,28H,16-17,20H2,1-5H3,(H,32,36)/t26-,28-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide has a molecular weight of 547.73 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-4-methyl-3-pyridin-3-ylpentanamide is sourced from PubChem (CID 166025342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).