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

C80H98N12O8S2 — CID 167595555

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid
SMILESC[C@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccccc1.C[C@H](CC(=O)O)c1ccccc1.Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CN)N(C)C)ccc32)cc1.Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](C)c4ccccc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H34N4O3S.C22H28N4O.C19H24N4O2S.C10H12O2/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;1-16(18-7-5-4-6-8-18)11-22(27)23-15-20(26(2)3)13-17-9-10-21-19(12-17)14-24-25-21;1-14-4-7-18(8-5-14)26(24,25)23-19-9-6-15(10-16(19)13-21-23)11-17(12-20)22(2)3;1-8(7-10(11)12)9-5-3-2-4-6-9/h5-15,17,19,22,26H,16,18,20H2,1-4H3,(H,30,34);4-10,12,14,16,20H,11,13,15H2,1-3H3,(H,23,27)(H,24,25);4-10,13,17H,11-12,20H2,1-3H3;2-6,8H,7H2,1H3,(H,11,12)/t22-,26+;16-,20+;17-;8-/m1101/s1
InChIKeyJABFGTSKAKNTEG-OBUDJADVSA-N
MW1419.87 g/mol
LogP11.99
Rot. Bonds27

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

(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid (PubChem CID 167595555) has the molecular formula C80H98N12O8S2 and a molecular weight of 1419.87 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid
PubChem CID167595555
Molecular FormulaC80H98N12O8S2
Molecular Weight1419.87 g/mol
Exact Mass1418.71
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid
SMILESC[C@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccccc1.C[C@H](CC(=O)O)c1ccccc1.Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CN)N(C)C)ccc32)cc1.Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](C)c4ccccc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H34N4O3S.C22H28N4O.C19H24N4O2S.C10H12O2/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;1-16(18-7-5-4-6-8-18)11-22(27)23-15-20(26(2)3)13-17-9-10-21-19(12-17)14-24-25-21;1-14-4-7-18(8-5-14)26(24,25)23-19-9-6-15(10-16(19)13-21-23)11-17(12-20)22(2)3;1-8(7-10(11)12)9-5-3-2-4-6-9/h5-15,17,19,22,26H,16,18,20H2,1-4H3,(H,30,34);4-10,12,14,16,20H,11,13,15H2,1-3H3,(H,23,27)(H,24,25);4-10,13,17H,11-12,20H2,1-3H3;2-6,8H,7H2,1H3,(H,11,12)/t22-,26+;16-,20+;17-;8-/m1101/s1
InChIKeyJABFGTSKAKNTEG-OBUDJADVSA-N
XLogP11.99
TPSA263.84 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.87
LogP ≤ 511.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167569329
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
CID 166025605
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide
CID 166025432
(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025397
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
CID 167634059
(3S)-3-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylpropanamide
CID 166025522
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
N,N-dimethyl-1-[1-(4-methylphenyl)sulfonylindazol-5-yl]propan-2-amine
CID 175122720
(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-6-yl]propane-1,2-diamine
CID 166025357
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025401
(2S)-3-(1H-indazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 139568872

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid (CID 167595555) is (3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid is C[C@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccccc1.C[C@H](CC(=O)O)c1ccccc1.Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CN)N(C)C)ccc32)cc1.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-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid?
The InChIKey is JABFGTSKAKNTEG-OBUDJADVSA-N. The full InChI is InChI=1S/C29H34N4O3S.C22H28N4O.C19H24N4O2S.C10H12O2/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;1-16(18-7-5-4-6-8-18)11-22(27)23-15-20(26(2)3)13-17-9-10-21-19(12-17)14-24-25-21;1-14-4-7-18(8-5-14)26(24,25)23-19-9-6-15(10-16(19)13-21-23)11-17(12-20)22(2)3;1-8(7-10(11)12)9-5-3-2-4-6-9/h5-15,17,19,22,26H,16,18,20H2,1-4H3,(H,30,34);4-10,12,14,16,20H,11,13,15H2,1-3H3,(H,23,27)(H,24,25);4-10,13,17H,11-12,20H2,1-3H3;2-6,8H,7H2,1H3,(H,11,12)/t22-,26+;16-,20+;17-;8-/m1101/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid?
(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid has a molecular weight of 1419.87 g/mol, XLogP of 11.99, 27 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-phenylbutanamide;(2S)-2-N,2-N-dimethyl-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine;(3R)-3-phenylbutanoic acid is sourced from PubChem (CID 167595555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).