3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid

C29H51N5O7S2 — CID 57038096

IUPAC3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid
SMILESCSC(C)(C)[C@H](NC(=O)CN(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C29H51N5O7S2/c1-20(2)17-34(43(40,41)32-28(3,4)16-25(37)38)18-23(35)22(15-21-13-11-10-12-14-21)30-27(39)26(29(5,6)42-9)31-24(36)19-33(7)8/h10-14,20,22-23,26,32,35H,15-19H2,1-9H3,(H,30,39)(H,31,36)(H,37,38)/t22-,23+,26+/m0/s1
InChIKeyJMYACJFTBSLNPV-PPJWLVRDSA-N
MW645.89 g/mol
LogP1.31
Rot. Bonds19

About 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid

3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid (PubChem CID 57038096) has the molecular formula C29H51N5O7S2 and a molecular weight of 645.89 g/mol. Its IUPAC name is 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid
PubChem CID57038096
Molecular FormulaC29H51N5O7S2
Molecular Weight645.89 g/mol
Exact Mass645.32
IUPAC Name3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid
SMILESCSC(C)(C)[C@H](NC(=O)CN(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C29H51N5O7S2/c1-20(2)17-34(43(40,41)32-28(3,4)16-25(37)38)18-23(35)22(15-21-13-11-10-12-14-21)30-27(39)26(29(5,6)42-9)31-24(36)19-33(7)8/h10-14,20,22-23,26,32,35H,15-19H2,1-9H3,(H,30,39)(H,31,36)(H,37,38)/t22-,23+,26+/m0/s1
InChIKeyJMYACJFTBSLNPV-PPJWLVRDSA-N
XLogP1.31
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.89
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic 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

2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 23385607
(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide
CID 67637907
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide
CID 59890703
N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide
CID 20828450
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 59063002
[(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene
CID 57181956
(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 54167257
tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 91474995
2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 20828425
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 22563989

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid (CID 57038096) is 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid is CSC(C)(C)[C@H](NC(=O)CN(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid?
The InChIKey is JMYACJFTBSLNPV-PPJWLVRDSA-N. The full InChI is InChI=1S/C29H51N5O7S2/c1-20(2)17-34(43(40,41)32-28(3,4)16-25(37)38)18-23(35)22(15-21-13-11-10-12-14-21)30-27(39)26(29(5,6)42-9)31-24(36)19-33(7)8/h10-14,20,22-23,26,32,35H,15-19H2,1-9H3,(H,30,39)(H,31,36)(H,37,38)/t22-,23+,26+/m0/s1.
What are the key properties of 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid?
3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid has a molecular weight of 645.89 g/mol, XLogP of 1.31, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 57038096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).