2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide

C19H29N7O7S — CID 135528135

IUPAC2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide
SMILESN/C(=N\[N+](=O)[O-])NCCC[C@@H](CO)NC(=O)CN1CC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C19H29N7O7S/c20-19(23-26(30)31)21-9-4-7-15(12-27)22-17(28)11-25-10-8-16(18(25)29)24-34(32,33)13-14-5-2-1-3-6-14/h1-3,5-6,15-16,24,27H,4,7-13H2,(H,22,28)(H3,20,21,23)/t15-,16-/m0/s1
InChIKeyAAPFWRBEESIPAD-HOTGVXAUSA-N
MW499.55 g/mol
LogP-1.94
Rot. Bonds13

About 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide

2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide (PubChem CID 135528135) has the molecular formula C19H29N7O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide
PubChem CID135528135
Molecular FormulaC19H29N7O7S
Molecular Weight499.55 g/mol
Exact Mass499.18
IUPAC Name2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide
SMILESN/C(=N\[N+](=O)[O-])NCCC[C@@H](CO)NC(=O)CN1CC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C19H29N7O7S/c20-19(23-26(30)31)21-9-4-7-15(12-27)22-17(28)11-25-10-8-16(18(25)29)24-34(32,33)13-14-5-2-1-3-6-14/h1-3,5-6,15-16,24,27H,4,7-13H2,(H,22,28)(H3,20,21,23)/t15-,16-/m0/s1
InChIKeyAAPFWRBEESIPAD-HOTGVXAUSA-N
XLogP-1.94
TPSA209.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54336620
2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
CID 73195488
N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54386503
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide
CID 10768481
N-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 94799079
N-(1-benzyl-2-oxopyrrolidin-3-yl)-1-phenylmethanesulfonamide
CID 47083121
N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985418
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide
CID 139821734
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693006
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid
CID 173193466
benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
CID 135485856

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide (CID 135528135) is 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide is N/C(=N\[N+](=O)[O-])NCCC[C@@H](CO)NC(=O)CN1CC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide?
The InChIKey is AAPFWRBEESIPAD-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H29N7O7S/c20-19(23-26(30)31)21-9-4-7-15(12-27)22-17(28)11-25-10-8-16(18(25)29)24-34(32,33)13-14-5-2-1-3-6-14/h1-3,5-6,15-16,24,27H,4,7-13H2,(H,22,28)(H3,20,21,23)/t15-,16-/m0/s1.
What are the key properties of 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide?
2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide has a molecular weight of 499.55 g/mol, XLogP of -1.94, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide is sourced from PubChem (CID 135528135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).