(2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid

C28H36N2O7S — CID 70055441

IUPAC(2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N(C)C(=O)C(CC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1
InChIInChI=1S/C28H36N2O7S/c1-20(2)16-25(28(33)34)29(3)27(32)23(17-21-8-5-4-6-9-21)19-26(31)22-10-7-11-24(18-22)38(35,36)30-12-14-37-15-13-30/h4-11,18,20,23,25H,12-17,19H2,1-3H3,(H,33,34)/t23?,25-/m1/s1
InChIKeyPVGGWKNROORNGA-XSWBTSGESA-N
MW544.67 g/mol
LogP3.10
Rot. Bonds12

About (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid

(2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid (PubChem CID 70055441) has the molecular formula C28H36N2O7S and a molecular weight of 544.67 g/mol. Its IUPAC name is (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid
PubChem CID70055441
Molecular FormulaC28H36N2O7S
Molecular Weight544.67 g/mol
Exact Mass544.22
IUPAC Name(2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N(C)C(=O)C(CC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1
InChIInChI=1S/C28H36N2O7S/c1-20(2)16-25(28(33)34)29(3)27(32)23(17-21-8-5-4-6-9-21)19-26(31)22-10-7-11-24(18-22)38(35,36)30-12-14-37-15-13-30/h4-11,18,20,23,25H,12-17,19H2,1-3H3,(H,33,34)/t23?,25-/m1/s1
InChIKeyPVGGWKNROORNGA-XSWBTSGESA-N
XLogP3.10
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic 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-(benzylamino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824752
N-[(2R)-2-(diethylamino)-3-phenylpropyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30885727
N-benzyl-3-morpholin-4-ylsulfonyl-N-phenylbenzamide
CID 26731438
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978879
N-[(2R)-5-methylhexan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7688948
N'-methyl-3-morpholin-4-ylsulfonyl-N'-phenylbenzohydrazide
CID 9479543
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(4-phenylmethoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634080
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 8936210
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid (CID 70055441) is (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)N(C)C(=O)C(CC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1.
What is the InChIKey of (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid?
The InChIKey is PVGGWKNROORNGA-XSWBTSGESA-N. The full InChI is InChI=1S/C28H36N2O7S/c1-20(2)16-25(28(33)34)29(3)27(32)23(17-21-8-5-4-6-9-21)19-26(31)22-10-7-11-24(18-22)38(35,36)30-12-14-37-15-13-30/h4-11,18,20,23,25H,12-17,19H2,1-3H3,(H,33,34)/t23?,25-/m1/s1.
What are the key properties of (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid?
(2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid has a molecular weight of 544.67 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-benzyl-4-(3-morpholin-4-ylsulfonylphenyl)-4-oxobutanoyl]-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 70055441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).