benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid

C30H38N2O6S — CID 23385512

IUPACbenzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H38N2O6S/c1-23(2)18-19-31(39(36,37)27-16-14-26(38-3)15-17-27)22-29(33)28(20-24-10-6-4-7-11-24)32(30(34)35)21-25-12-8-5-9-13-25/h4-17,23,28-29,33H,18-22H2,1-3H3,(H,34,35)/t28-,29+/m0/s1
InChIKeyWIULEUQLIXMOFJ-URLMMPGGSA-N
MW554.71 g/mol
LogP4.88
Rot. Bonds14

About benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid

benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 23385512) has the molecular formula C30H38N2O6S and a molecular weight of 554.71 g/mol. Its IUPAC name is benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID23385512
Molecular FormulaC30H38N2O6S
Molecular Weight554.71 g/mol
Exact Mass554.25
IUPAC Namebenzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H38N2O6S/c1-23(2)18-19-31(39(36,37)27-16-14-26(38-3)15-17-27)22-29(33)28(20-24-10-6-4-7-11-24)32(30(34)35)21-25-12-8-5-9-13-25/h4-17,23,28-29,33H,18-22H2,1-3H3,(H,34,35)/t28-,29+/m0/s1
InChIKeyWIULEUQLIXMOFJ-URLMMPGGSA-N
XLogP4.88
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic 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

benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57273465
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 56611539
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
benzyl-[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 66891819
N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate
CID 57363504
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57363441
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132403

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid (CID 23385512) is benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid is COc1ccc(S(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is WIULEUQLIXMOFJ-URLMMPGGSA-N. The full InChI is InChI=1S/C30H38N2O6S/c1-23(2)18-19-31(39(36,37)27-16-14-26(38-3)15-17-27)22-29(33)28(20-24-10-6-4-7-11-24)32(30(34)35)21-25-12-8-5-9-13-25/h4-17,23,28-29,33H,18-22H2,1-3H3,(H,34,35)/t28-,29+/m0/s1.
What are the key properties of benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid?
benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 554.71 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 23385512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).