(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide

C28H32N6O5 — CID 57124452

IUPAC(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide
SMILESNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])N(CCc1ccc(O)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N6O5/c29-26(36)24(12-7-18-31-28(30)32-34(38)39)33(19-17-20-13-15-23(35)16-14-20)27(37)25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-16,24-25,35H,7,12,17-19H2,(H2,29,36)(H3,30,31,32)/t24-/m0/s1
InChIKeyMAHTVPUEYLVKGK-DEOSSOPVSA-N
MW532.60 g/mol
LogP2.33
Rot. Bonds13

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide (PubChem CID 57124452) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide
PubChem CID57124452
Molecular FormulaC28H32N6O5
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide
SMILESNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])N(CCc1ccc(O)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N6O5/c29-26(36)24(12-7-18-31-28(30)32-34(38)39)33(19-17-20-13-15-23(35)16-14-20)27(37)25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-16,24-25,35H,7,12,17-19H2,(H2,29,36)(H3,30,31,32)/t24-/m0/s1
InChIKeyMAHTVPUEYLVKGK-DEOSSOPVSA-N
XLogP2.33
TPSA177.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
CID 57322976
[4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate
CID 54198927
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide
CID 54347106
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl-(2,2-diphenylacetyl)amino]pentanamide
CID 57065300
N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide
CID 54565051
(2R)-5-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 54167269
(2R)-5-(carbamoylamino)-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 57050076
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]hexanamide
CID 57028880
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide
CID 54489958
(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693066

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide (CID 57124452) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide is NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])N(CCc1ccc(O)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide?
The InChIKey is MAHTVPUEYLVKGK-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N6O5/c29-26(36)24(12-7-18-31-28(30)32-34(38)39)33(19-17-20-13-15-23(35)16-14-20)27(37)25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-16,24-25,35H,7,12,17-19H2,(H2,29,36)(H3,30,31,32)/t24-/m0/s1.
What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide?
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide has a molecular weight of 532.60 g/mol, XLogP of 2.33, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 57124452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).