2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

C18H36N8O5 — CID 18302346

IUPAC2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C18H36N8O5/c1-10(24-15(28)12(20)6-3-4-8-19)14(27)26-13(7-5-9-23-18(21)22)16(29)25-11(2)17(30)31/h10-13H,3-9,19-20H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)(H4,21,22,23)
InChIKeyKXVPITYGNDVYNJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP-2.92
Rot. Bonds15

About 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 18302346) has the molecular formula C18H36N8O5 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
PubChem CID18302346
Molecular FormulaC18H36N8O5
Molecular Weight444.54 g/mol
Exact Mass444.28
IUPAC Name2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C18H36N8O5/c1-10(24-15(28)12(20)6-3-4-8-19)14(27)26-13(7-5-9-23-18(21)22)16(29)25-11(2)17(30)31/h10-13H,3-9,19-20H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)(H4,21,22,23)
InChIKeyKXVPITYGNDVYNJ-UHFFFAOYSA-N
XLogP-2.92
TPSA241.04 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 5-2.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18308266
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
CID 22650310
3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18244950
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18302349
2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]butanedioic acid
CID 18244894
2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18244895
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18258894
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18302351
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18302949
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46244619
2-[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18303503
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoic acid
CID 22703064

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 18302346) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The InChIKey is KXVPITYGNDVYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N8O5/c1-10(24-15(28)12(20)6-3-4-8-19)14(27)26-13(7-5-9-23-18(21)22)16(29)25-11(2)17(30)31/h10-13H,3-9,19-20H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)(H4,21,22,23).
What are the key properties of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 444.54 g/mol, XLogP of -2.92, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 18302346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).