2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide

C25H38N6O2 — CID 10279384

IUPAC2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38N6O2/c26-22(32)21(12-16-5-2-1-3-6-16)30-23(33)20(7-4-8-29-24(27)28)31-25-13-17-9-18(14-25)11-19(10-17)15-25/h1-3,5-6,17-21,31H,4,7-15H2,(H2,26,32)(H,30,33)(H4,27,28,29)
InChIKeyVGVOJTSJBOZNCN-UHFFFAOYSA-N
MW454.62 g/mol
LogP1.18
Rot. Bonds11

About 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide

2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide (PubChem CID 10279384) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide
PubChem CID10279384
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38N6O2/c26-22(32)21(12-16-5-2-1-3-6-16)30-23(33)20(7-4-8-29-24(27)28)31-25-13-17-9-18(14-25)11-19(10-17)15-25/h1-3,5-6,17-21,31H,4,7-15H2,(H2,26,32)(H,30,33)(H4,27,28,29)
InChIKeyVGVOJTSJBOZNCN-UHFFFAOYSA-N
XLogP1.18
TPSA148.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 175818781
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide
CID 46882491
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10461566
[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 154941152
[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175180900
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 71452596

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide (CID 10279384) is 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide is NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide?
The InChIKey is VGVOJTSJBOZNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2/c26-22(32)21(12-16-5-2-1-3-6-16)30-23(33)20(7-4-8-29-24(27)28)31-25-13-17-9-18(14-25)11-19(10-17)15-25/h1-3,5-6,17-21,31H,4,7-15H2,(H2,26,32)(H,30,33)(H4,27,28,29).
What are the key properties of 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide?
2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide has a molecular weight of 454.62 g/mol, XLogP of 1.18, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 10279384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).