(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide

C27H30N6O5 — CID 139693006

IUPAC(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
SMILESNC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1cccc(O)c1
InChIInChI=1S/C27H30N6O5/c28-27(32-33(37)38)29-16-8-15-23(25(35)30-18-19-9-7-14-22(34)17-19)31-26(36)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-24,34H,8,15-16,18H2,(H,30,35)(H,31,36)(H3,28,29,32)/t23-/m0/s1
InChIKeyVSKMRUJRBOPDBG-QHCPKHFHSA-N
MW518.57 g/mol
LogP2.20
Rot. Bonds12

About (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide

(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide (PubChem CID 139693006) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
PubChem CID139693006
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
SMILESNC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1cccc(O)c1
InChIInChI=1S/C27H30N6O5/c28-27(32-33(37)38)29-16-8-15-23(25(35)30-18-19-9-7-14-22(34)17-19)31-26(36)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-24,34H,8,15-16,18H2,(H,30,35)(H,31,36)(H3,28,29,32)/t23-/m0/s1
InChIKeyVSKMRUJRBOPDBG-QHCPKHFHSA-N
XLogP2.20
TPSA171.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide
CID 139821734
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide
CID 139693131
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
CID 44563342
(2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide
CID 67792178
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677
N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide
CID 139821742
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid
CID 173193466
(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693066
methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide?
The IUPAC name of (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide (CID 139693006) is (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide.
What is the SMILES notation for (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide?
The canonical SMILES for (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide is NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1cccc(O)c1.
What is the InChIKey of (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide?
The InChIKey is VSKMRUJRBOPDBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N6O5/c28-27(32-33(37)38)29-16-8-15-23(25(35)30-18-19-9-7-14-22(34)17-19)31-26(36)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-24,34H,8,15-16,18H2,(H,30,35)(H,31,36)(H3,28,29,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide?
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide has a molecular weight of 518.57 g/mol, XLogP of 2.20, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide is sourced from PubChem (CID 139693006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).