2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper

C17H26CuN6O4 — CID 67333832

IUPAC2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper
SMILESNCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.[Cu]
InChIInChI=1S/C17H26N6O4.Cu/c18-10-14(24)22-12(7-4-8-21-17(19)20)15(25)23-13(16(26)27)9-11-5-2-1-3-6-11;/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21);
InChIKeyUVWDVISLINGOAS-UHFFFAOYSA-N
MW441.98 g/mol
LogP-1.71
Rot. Bonds11

About 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper

2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper (PubChem CID 67333832) has the molecular formula C17H26CuN6O4 and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper
PubChem CID67333832
Molecular FormulaC17H26CuN6O4
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper
SMILESNCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.[Cu]
InChIInChI=1S/C17H26N6O4.Cu/c18-10-14(24)22-12(7-4-8-21-17(19)20)15(25)23-13(16(26)27)9-11-5-2-1-3-6-11;/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21);
InChIKeyUVWDVISLINGOAS-UHFFFAOYSA-N
XLogP-1.71
TPSA185.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 5-1.71
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

2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18485400
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 175818781
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18490149
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18485470
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18489720
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175728000
(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-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18488318
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485455
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18486374
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 175883190

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper (CID 67333832) is 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper is NCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.[Cu].
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper?
The InChIKey is UVWDVISLINGOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4.Cu/c18-10-14(24)22-12(7-4-8-21-17(19)20)15(25)23-13(16(26)27)9-11-5-2-1-3-6-11;/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21);.
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper?
2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper has a molecular weight of 441.98 g/mol, XLogP of -1.71, 11 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]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid;copper is sourced from PubChem (CID 67333832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).