N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

C32H40N4O6S — CID 70094053

IUPACN-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESC=C(C)CS(=O)(=O)N(C(=O)[C@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)[C@H](C(N)=O)[C@@H](C)CC
InChIInChI=1S/C32H40N4O6S/c1-8-23(6)29(30(33)37)36(43(40,41)19-20(2)3)32(39)27(35(7)31(38)26-16-21(4)15-22(5)17-26)18-24-9-11-25(12-10-24)28-13-14-34-42-28/h9-17,23,27,29H,2,8,18-19H2,1,3-7H3,(H2,33,37)/t23-,27-,29-/m0/s1
InChIKeyZPXBYVUGXCUKMY-HTZJHERLSA-N
MW608.76 g/mol
LogP4.28
Rot. Bonds13

About N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 70094053) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID70094053
Molecular FormulaC32H40N4O6S
Molecular Weight608.76 g/mol
Exact Mass608.27
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESC=C(C)CS(=O)(=O)N(C(=O)[C@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)[C@H](C(N)=O)[C@@H](C)CC
InChIInChI=1S/C32H40N4O6S/c1-8-23(6)29(30(33)37)36(43(40,41)19-20(2)3)32(39)27(35(7)31(38)26-16-21(4)15-22(5)17-26)18-24-9-11-25(12-10-24)28-13-14-34-42-28/h9-17,23,27,29H,2,8,18-19H2,1,3-7H3,(H2,33,37)/t23-,27-,29-/m0/s1
InChIKeyZPXBYVUGXCUKMY-HTZJHERLSA-N
XLogP4.28
TPSA143.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 70094053) is N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is C=C(C)CS(=O)(=O)N(C(=O)[C@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)[C@H](C(N)=O)[C@@H](C)CC.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is ZPXBYVUGXCUKMY-HTZJHERLSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-8-23(6)29(30(33)37)36(43(40,41)19-20(2)3)32(39)27(35(7)31(38)26-16-21(4)15-22(5)17-26)18-24-9-11-25(12-10-24)28-13-14-34-42-28/h9-17,23,27,29H,2,8,18-19H2,1,3-7H3,(H2,33,37)/t23-,27-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 608.76 g/mol, XLogP of 4.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(2-methylprop-2-enylsulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 70094053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).