(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide

C24H28N6O5 — CID 54347106

IUPAC(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide
SMILESNC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])N(CC#CCO)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N6O5/c25-22(32)20(14-9-15-27-24(26)28-30(34)35)29(16-7-8-17-31)23(33)21(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,20-21,31H,9,14-17H2,(H2,25,32)(H3,26,27,28)/t20-/m1/s1
InChIKeyUDBKIIZSCBSBIL-HXUWFJFHSA-N
MW480.53 g/mol
LogP0.37
Rot. Bonds11

About (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide

(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide (PubChem CID 54347106) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide
PubChem CID54347106
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide
SMILESNC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])N(CC#CCO)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N6O5/c25-22(32)20(14-9-15-27-24(26)28-30(34)35)29(16-7-8-17-31)23(33)21(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,20-21,31H,9,14-17H2,(H2,25,32)(H3,26,27,28)/t20-/m1/s1
InChIKeyUDBKIIZSCBSBIL-HXUWFJFHSA-N
XLogP0.37
TPSA177.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 50.37
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

[4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate
CID 54198927
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide
CID 57124452
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
CID 57322976
(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
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide
CID 67614949
(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693066
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid
CID 67810467
2-(4-amino-5-anilinopentyl)-1-nitroguanidine
CID 23523613
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide?
The IUPAC name of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide (CID 54347106) is (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide.
What is the SMILES notation for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide?
The canonical SMILES for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide is NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])N(CC#CCO)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide?
The InChIKey is UDBKIIZSCBSBIL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N6O5/c25-22(32)20(14-9-15-27-24(26)28-30(34)35)29(16-7-8-17-31)23(33)21(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,20-21,31H,9,14-17H2,(H2,25,32)(H3,26,27,28)/t20-/m1/s1.
What are the key properties of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide?
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide has a molecular weight of 480.53 g/mol, XLogP of 0.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-(4-hydroxybut-2-ynyl)amino]pentanamide is sourced from PubChem (CID 54347106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).