methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate

C35H49N7O8S2 — CID 91313327

IUPACmethyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(NC(=O)OC)n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1
InChIInChI=1S/C35H49N7O8S2/c1-7-24(4)31(39-34(45)41(5)20-27-22-51-33(37-27)40-35(46)50-6)32(44)38-29(17-25-11-9-8-10-12-25)30(43)21-42(19-23(2)3)52(48,49)28-15-13-26(14-16-28)18-36-47/h8-16,22-24,29-31,43H,7,17-21H2,1-6H3,(H,38,44)(H,39,45)(H,37,40,46)/t24-,29-,30+,31-/m0/s1
InChIKeyQFMPKTFYCFGXAS-ZEWQTRQVSA-N
MW759.95 g/mol
LogP4.58
Rot. Bonds19

About methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate

methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 91313327) has the molecular formula C35H49N7O8S2 and a molecular weight of 759.95 g/mol. Its IUPAC name is methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID91313327
Molecular FormulaC35H49N7O8S2
Molecular Weight759.95 g/mol
Exact Mass759.31
IUPAC Namemethyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(NC(=O)OC)n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1
InChIInChI=1S/C35H49N7O8S2/c1-7-24(4)31(39-34(45)41(5)20-27-22-51-33(37-27)40-35(46)50-6)32(44)38-29(17-25-11-9-8-10-12-25)30(43)21-42(19-23(2)3)52(48,49)28-15-13-26(14-16-28)18-36-47/h8-16,22-24,29-31,43H,7,17-21H2,1-6H3,(H,38,44)(H,39,45)(H,37,40,46)/t24-,29-,30+,31-/m0/s1
InChIKeyQFMPKTFYCFGXAS-ZEWQTRQVSA-N
XLogP4.58
TPSA199.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.95
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate 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

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide
CID 87193035
(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide
CID 173028520
(2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide
CID 90819181
[2-[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamic acid
CID 90792384
(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 90721696
(2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide
CID 90711321
(2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide
CID 91463905
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 87193999
(2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 71481420
pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91179269
(2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide
CID 87193392
(2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
CID 173028410

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate (CID 91313327) is methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(NC(=O)OC)n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1.
What is the InChIKey of methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is QFMPKTFYCFGXAS-ZEWQTRQVSA-N. The full InChI is InChI=1S/C35H49N7O8S2/c1-7-24(4)31(39-34(45)41(5)20-27-22-51-33(37-27)40-35(46)50-6)32(44)38-29(17-25-11-9-8-10-12-25)30(43)21-42(19-23(2)3)52(48,49)28-15-13-26(14-16-28)18-36-47/h8-16,22-24,29-31,43H,7,17-21H2,1-6H3,(H,38,44)(H,39,45)(H,37,40,46)/t24-,29-,30+,31-/m0/s1.
What are the key properties of methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate?
methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 759.95 g/mol, XLogP of 4.58, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl-methylamino]methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 91313327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).