(3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid

C83H104N12O8S2 — CID 167706805

About (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid

(3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid (PubChem CID 167706805) has the molecular formula C83H104N12O8S2 and a molecular weight of 1461.95 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid
• PubChem CID: 167706805
• Molecular Formula: C83H104N12O8S2
• Molecular Weight: 1461.95 g/mol
• Exact Mass: 1460.75
• IUPAC Name: (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid
• SMILES: C[C@@H](CC(=O)O)c1ccccc1.Cc1c(C[C@@H](CNC(=O)C[C@H](C)c2ccccc2)N(C)C)ccc2[nH]ncc12.Cc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CN)N(C)C)ccc32)cc1.Cc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CNC(=O)C[C@H](C)c4ccccc4)N(C)C)ccc32)cc1
• InChI: InChI=1S/C30H36N4O3S.C23H30N4O.C20H26N4O2S.C10H12O2/c1-21-11-14-27(15-12-21)38(36,37)34-29-16-13-25(23(3)28(29)20-32-34)18-26(33(4)5)19-31-30(35)17-22(2)24-9-7-6-8-10-24;1-16(18-8-6-5-7-9-18)12-23(28)24-14-20(27(3)4)13-19-10-11-22-21(17(19)2)15-25-26-22;1-14-5-8-18(9-6-14)27(25,26)24-20-10-7-16(11-17(12-21)23(3)4)15(2)19(20)13-22-24;1-8(7-10(11)12)9-5-3-2-4-6-9/h6-16,20,22,26H,17-19H2,1-5H3,(H,31,35);5-11,15-16,20H,12-14H2,1-4H3,(H,24,28)(H,25,26);5-10,13,17H,11-12,21H2,1-4H3;2-6,8H,7H2,1H3,(H,11,12)/t22-,26-;16-,20-;17-;8-/m0000/s1
• InChIKey: ZFFTXRVBSHVCKD-ATKJRCOOSA-N
• XLogP: 12.91
• TPSA: 263.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.95
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid?

The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid (CID 167706805) is (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid.

What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid?

The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid is C[C@@H](CC(=O)O)c1ccccc1.Cc1c(C[C@@H](CNC(=O)C[C@H](C)c2ccccc2)N(C)C)ccc2[nH]ncc12.Cc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CN)N(C)C)ccc32)cc1.Cc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CNC(=O)C[C@H](C)c4ccccc4)N(C)C)ccc32)cc1.

What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid?

The InChIKey is ZFFTXRVBSHVCKD-ATKJRCOOSA-N. The full InChI is InChI=1S/C30H36N4O3S.C23H30N4O.C20H26N4O2S.C10H12O2/c1-21-11-14-27(15-12-21)38(36,37)34-29-16-13-25(23(3)28(29)20-32-34)18-26(33(4)5)19-31-30(35)17-22(2)24-9-7-6-8-10-24;1-16(18-8-6-5-7-9-18)12-23(28)24-14-20(27(3)4)13-19-10-11-22-21(17(19)2)15-25-26-22;1-14-5-8-18(9-6-14)27(25,26)24-20-10-7-16(11-17(12-21)23(3)4)15(2)19(20)13-22-24;1-8(7-10(11)12)9-5-3-2-4-6-9/h6-16,20,22,26H,17-19H2,1-5H3,(H,31,35);5-11,15-16,20H,12-14H2,1-4H3,(H,24,28)(H,25,26);5-10,13,17H,11-12,21H2,1-4H3;2-6,8H,7H2,1H3,(H,11,12)/t22-,26-;16-,20-;17-;8-/m0000/s1.

What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid?

(3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid has a molecular weight of 1461.95 g/mol, XLogP of 12.91, 27 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3S)-3-phenylbutanoic acid is sourced from PubChem (CID 167706805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).