[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

C30H43N5O8S — CID 90792384

IUPAC[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
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1
InChIInChI=1S/C30H43N5O8S/c1-5-21(4)28(34-27(37)17-31-30(39)40)29(38)33-25(15-22-9-7-6-8-10-22)26(36)19-35(18-20(2)3)44(42,43)24-13-11-23(12-14-24)16-32-41/h6-14,20-21,25-26,28,31,36H,5,15-19H2,1-4H3,(H,33,38)(H,34,37)(H,39,40)/t21-,25-,26+,28-/m0/s1
InChIKeyXYHPKCMIXGVRSD-HMZPFFFMSA-N
MW633.77 g/mol
LogP2.49
Rot. Bonds18

About [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

[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 (PubChem CID 90792384) has the molecular formula C30H43N5O8S and a molecular weight of 633.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90792384
Molecular FormulaC30H43N5O8S
Molecular Weight633.77 g/mol
Exact Mass633.28
IUPAC Name[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
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1
InChIInChI=1S/C30H43N5O8S/c1-5-21(4)28(34-27(37)17-31-30(39)40)29(38)33-25(15-22-9-7-6-8-10-22)26(36)19-35(18-20(2)3)44(42,43)24-13-11-23(12-14-24)16-32-41/h6-14,20-21,25-26,28,31,36H,5,15-19H2,1-4H3,(H,33,38)(H,34,37)(H,39,40)/t21-,25-,26+,28-/m0/s1
InChIKeyXYHPKCMIXGVRSD-HMZPFFFMSA-N
XLogP2.49
TPSA194.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 173083011
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
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)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
(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
(2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide
CID 91519012
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
(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)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide
CID 90766810

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC[C@H](C)[C@H](NC(=O)CNC(=O)O)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 [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?
The InChIKey is XYHPKCMIXGVRSD-HMZPFFFMSA-N. The full InChI is InChI=1S/C30H43N5O8S/c1-5-21(4)28(34-27(37)17-31-30(39)40)29(38)33-25(15-22-9-7-6-8-10-22)26(36)19-35(18-20(2)3)44(42,43)24-13-11-23(12-14-24)16-32-41/h6-14,20-21,25-26,28,31,36H,5,15-19H2,1-4H3,(H,33,38)(H,34,37)(H,39,40)/t21-,25-,26+,28-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 633.77 g/mol, XLogP of 2.49, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90792384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).