(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide

C25H31N7O2 — CID 54562806

IUPAC(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide
SMILESNC(N)=NCCC[C@H](NCCc1cnc[nH]1)C(=O)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31N7O2/c26-25(27)30-14-7-12-21(29-15-13-20-16-28-17-31-20)23(33)32-24(34)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21-22,29H,7,12-15H2,(H,28,31)(H4,26,27,30)(H,32,33,34)/t21-/m0/s1
InChIKeyZRSRGDSTIHKUKE-NRFANRHFSA-N
MW461.57 g/mol
LogP1.44
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide

(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide (PubChem CID 54562806) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide
PubChem CID54562806
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide
SMILESNC(N)=NCCC[C@H](NCCc1cnc[nH]1)C(=O)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31N7O2/c26-25(27)30-14-7-12-21(29-15-13-20-16-28-17-31-20)23(33)32-24(34)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21-22,29H,7,12-15H2,(H,28,31)(H4,26,27,30)(H,32,33,34)/t21-/m0/s1
InChIKeyZRSRGDSTIHKUKE-NRFANRHFSA-N
XLogP1.44
TPSA151.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide (CID 54562806) is (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide is NC(N)=NCCC[C@H](NCCc1cnc[nH]1)C(=O)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide?
The InChIKey is ZRSRGDSTIHKUKE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N7O2/c26-25(27)30-14-7-12-21(29-15-13-20-16-28-17-31-20)23(33)32-24(34)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21-22,29H,7,12-15H2,(H,28,31)(H4,26,27,30)(H,32,33,34)/t21-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide?
(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide has a molecular weight of 461.57 g/mol, XLogP of 1.44, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide is sourced from PubChem (CID 54562806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).