2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide

C16H25N7O3 — CID 78480776

IUPAC2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide
SMILESNCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccccc1
InChIInChI=1S/C16H25N7O3/c17-9-13(24)21-10-14(25)23-12(7-4-8-20-16(18)19)15(26)22-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,17H2,(H,21,24)(H,22,26)(H,23,25)(H4,18,19,20)
InChIKeyUHCNIPHINRNOFE-UHFFFAOYSA-N
MW363.42 g/mol
LogP-1.76
Rot. Bonds10

About 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide (PubChem CID 78480776) has the molecular formula C16H25N7O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide
PubChem CID78480776
Molecular FormulaC16H25N7O3
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide
SMILESNCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccccc1
InChIInChI=1S/C16H25N7O3/c17-9-13(24)21-10-14(25)23-12(7-4-8-20-16(18)19)15(26)22-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,17H2,(H,21,24)(H,22,26)(H,23,25)(H4,18,19,20)
InChIKeyUHCNIPHINRNOFE-UHFFFAOYSA-N
XLogP-1.76
TPSA177.72 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
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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Related Compounds

(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175724367
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 53363625
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 53361221
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18487544
naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 70542343
(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,3-dimethylbutanamide
CID 53363537
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 175818781
(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 175727982
2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper
CID 67333832
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
(3S)-3-[[2-[[(2S)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 15951739

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide (CID 78480776) is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide is NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide?
The InChIKey is UHCNIPHINRNOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O3/c17-9-13(24)21-10-14(25)23-12(7-4-8-20-16(18)19)15(26)22-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,17H2,(H,21,24)(H,22,26)(H,23,25)(H4,18,19,20).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide?
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide has a molecular weight of 363.42 g/mol, XLogP of -1.76, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide is sourced from PubChem (CID 78480776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).