dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate

C42H52ClN4O10PS — CID 59093012

IUPACdibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate
SMILESCC(C)CN(C[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C42H52ClN4O10PS/c1-31(2)27-46(59(53,54)36-23-15-22-35(25-36)47(50)51)28-38(57-58(52,55-29-33-18-11-7-12-19-33)56-30-34-20-13-8-14-21-34)37(24-32-16-9-6-10-17-32)44-41(49)40(42(3,4)5)45-39(48)26-43/h6-23,25,31,37-38,40H,24,26-30H2,1-5H3,(H,44,49)(H,45,48)/t37-,38+,40+/m0/s1
InChIKeyNIVLVJJQBSHCMC-PQTOBSADSA-N
MW871.39 g/mol
LogP7.67
Rot. Bonds22

About dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate

dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate (PubChem CID 59093012) has the molecular formula C42H52ClN4O10PS and a molecular weight of 871.39 g/mol. Its IUPAC name is dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate
PubChem CID59093012
Molecular FormulaC42H52ClN4O10PS
Molecular Weight871.39 g/mol
Exact Mass870.28
IUPAC Namedibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate
SMILESCC(C)CN(C[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C42H52ClN4O10PS/c1-31(2)27-46(59(53,54)36-23-15-22-35(25-36)47(50)51)28-38(57-58(52,55-29-33-18-11-7-12-19-33)56-30-34-20-13-8-14-21-34)37(24-32-16-9-6-10-17-32)44-41(49)40(42(3,4)5)45-39(48)26-43/h6-23,25,31,37-38,40H,24,26-30H2,1-5H3,(H,44,49)(H,45,48)/t37-,38+,40+/m0/s1
InChIKeyNIVLVJJQBSHCMC-PQTOBSADSA-N
XLogP7.67
TPSA183.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.39
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 21337029
cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 59063000
benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 67566437
tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 20828455
CID 59973460
CID 59973460
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 22563989
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 59063002
(2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 160834884
methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid
CID 20582850
2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide
CID 67566944
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 18537552

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate?
The IUPAC name of dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate (CID 59093012) is dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate.
What is the SMILES notation for dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate?
The canonical SMILES for dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate is CC(C)CN(C[C@@H](OP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCl)C(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate?
The InChIKey is NIVLVJJQBSHCMC-PQTOBSADSA-N. The full InChI is InChI=1S/C42H52ClN4O10PS/c1-31(2)27-46(59(53,54)36-23-15-22-35(25-36)47(50)51)28-38(57-58(52,55-29-33-18-11-7-12-19-33)56-30-34-20-13-8-14-21-34)37(24-32-16-9-6-10-17-32)44-41(49)40(42(3,4)5)45-39(48)26-43/h6-23,25,31,37-38,40H,24,26-30H2,1-5H3,(H,44,49)(H,45,48)/t37-,38+,40+/m0/s1.
What are the key properties of dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate?
dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate has a molecular weight of 871.39 g/mol, XLogP of 7.67, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate is sourced from PubChem (CID 59093012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).