(2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide

C29H35N7O4 — CID 67792178

IUPAC(2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide
SMILESCN(C)c1ccc(CNC(=O)[C@H](CCC(N)C(N)=N[N+](=O)[O-])NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H35N7O4/c1-35(2)23-15-13-20(14-16-23)19-32-28(37)25(18-17-24(30)27(31)34-36(39)40)33-29(38)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24-26H,17-19,30H2,1-2H3,(H2,31,34)(H,32,37)(H,33,38)/t24?,25-/m0/s1
InChIKeyAHLMVLMQVMXUMY-BBMPLOMVSA-N
MW545.64 g/mol
LogP2.34
Rot. Bonds13

About (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide

(2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide (PubChem CID 67792178) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide.

Molecular Properties

Compound Name(2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide
PubChem CID67792178
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name(2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide
SMILESCN(C)c1ccc(CNC(=O)[C@H](CCC(N)C(N)=N[N+](=O)[O-])NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H35N7O4/c1-35(2)23-15-13-20(14-16-23)19-32-28(37)25(18-17-24(30)27(31)34-36(39)40)33-29(38)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24-26H,17-19,30H2,1-2H3,(H2,31,34)(H,32,37)(H,33,38)/t24?,25-/m0/s1
InChIKeyAHLMVLMQVMXUMY-BBMPLOMVSA-N
XLogP2.34
TPSA168.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693006
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide
CID 139693131
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 18164481
N-[[4-(dimethylamino)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879983
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 69129765
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 122705981
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
CID 64890694
acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 161297647
(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 25181111
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
CID 44563342

Frequently Asked Questions

What is the IUPAC name of (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide?
The IUPAC name of (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide (CID 67792178) is (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide.
What is the SMILES notation for (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide?
The canonical SMILES for (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide is CN(C)c1ccc(CNC(=O)[C@H](CCC(N)C(N)=N[N+](=O)[O-])NC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide?
The InChIKey is AHLMVLMQVMXUMY-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-35(2)23-15-13-20(14-16-23)19-32-28(37)25(18-17-24(30)27(31)34-36(39)40)33-29(38)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24-26H,17-19,30H2,1-2H3,(H2,31,34)(H,32,37)(H,33,38)/t24?,25-/m0/s1.
What are the key properties of (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide?
(2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide has a molecular weight of 545.64 g/mol, XLogP of 2.34, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,6-diamino-N-[[4-(dimethylamino)phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]-6-nitroiminohexanamide is sourced from PubChem (CID 67792178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).