benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate

C37H57N7O8 — CID 137139960

IUPACbenzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
SMILESCCCCCC(CC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N/[N+](=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C37H57N7O8/c1-4-5-7-15-27(22-32(46)33(38)25(2)3)34(47)43-21-12-18-30(43)35(48)42-20-11-17-29(42)31(45)23-28(16-10-19-40-37(39)41-44(50)51)36(49)52-24-26-13-8-6-9-14-26/h6,8-9,13-14,25,27-30,33H,4-5,7,10-12,15-24,38H2,1-3H3,(H3,39,40,41)
InChIKeyUHNHUXVWPQOJBI-UHFFFAOYSA-N
MW727.90 g/mol
LogP3.30
Rot. Bonds21

About benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate

benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate (PubChem CID 137139960) has the molecular formula C37H57N7O8 and a molecular weight of 727.90 g/mol. Its IUPAC name is benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
PubChem CID137139960
Molecular FormulaC37H57N7O8
Molecular Weight727.90 g/mol
Exact Mass727.43
IUPAC Namebenzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
SMILESCCCCCC(CC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N/[N+](=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C37H57N7O8/c1-4-5-7-15-27(22-32(46)33(38)25(2)3)34(47)43-21-12-18-30(43)35(48)42-20-11-17-29(42)31(45)23-28(16-10-19-40-37(39)41-44(50)51)36(49)52-24-26-13-8-6-9-14-26/h6,8-9,13-14,25,27-30,33H,4-5,7,10-12,15-24,38H2,1-3H3,(H3,39,40,41)
InChIKeyUHNHUXVWPQOJBI-UHFFFAOYSA-N
XLogP3.30
TPSA220.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.90
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 172974558
benzyl 2-[2-[1-[1-[2-[(2-amino-3-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 172965607
benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 137158807
benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 172944375
1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide
CID 172955045
2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide
CID 172951782
benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 173477732
benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate
CID 159483874
benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate
CID 158268787
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 157080299
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?
The IUPAC name of benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate (CID 137139960) is benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate.
What is the SMILES notation for benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?
The canonical SMILES for benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate is CCCCCC(CC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N/[N+](=O)[O-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?
The InChIKey is UHNHUXVWPQOJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N7O8/c1-4-5-7-15-27(22-32(46)33(38)25(2)3)34(47)43-21-12-18-30(43)35(48)42-20-11-17-29(42)31(45)23-28(16-10-19-40-37(39)41-44(50)51)36(49)52-24-26-13-8-6-9-14-26/h6,8-9,13-14,25,27-30,33H,4-5,7,10-12,15-24,38H2,1-3H3,(H3,39,40,41).
What are the key properties of benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?
benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate has a molecular weight of 727.90 g/mol, XLogP of 3.30, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[1-[1-(5-amino-6-methyl-4-oxo-2-pentylheptanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 137139960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).