[5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide

C24H43N11O4P- — CID 20732767

IUPAC[5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide
SMILESCCC(NC(=O)C(CCC[N-]/C(N)=N\P(C)C)NC(=O)C(CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(N)=O
InChIInChI=1S/C24H44N11O4P/c1-4-15(18(25)36)29-20(37)16(11-8-12-28-23(26)35-40(2)3)30-21(38)17(13-14-9-6-5-7-10-14)31-22(39)19-32-24(27)34-33-19/h14-17H,4-13H2,1-3H3,(H11,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39)/p-1
InChIKeyDEKCQRYWCFEMNU-UHFFFAOYSA-M
MW580.66 g/mol
LogP0.45
Rot. Bonds15

About [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide

[5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide (PubChem CID 20732767) has the molecular formula C24H43N11O4P- and a molecular weight of 580.66 g/mol. Its IUPAC name is [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide.

Molecular Properties

Compound Name[5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide
PubChem CID20732767
Molecular FormulaC24H43N11O4P-
Molecular Weight580.66 g/mol
Exact Mass580.32
IUPAC Name[5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide
SMILESCCC(NC(=O)C(CCC[N-]/C(N)=N\P(C)C)NC(=O)C(CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(N)=O
InChIInChI=1S/C24H44N11O4P/c1-4-15(18(25)36)29-20(37)16(11-8-12-28-23(26)35-40(2)3)30-21(38)17(13-14-9-6-5-7-10-14)31-22(39)19-32-24(27)34-33-19/h14-17H,4-13H2,1-3H3,(H11,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39)/p-1
InChIKeyDEKCQRYWCFEMNU-UHFFFAOYSA-M
XLogP0.45
TPSA250.46 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide?
The IUPAC name of [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide (CID 20732767) is [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide.
What is the SMILES notation for [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide?
The canonical SMILES for [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide is CCC(NC(=O)C(CCC[N-]/C(N)=N\P(C)C)NC(=O)C(CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(N)=O.
What is the InChIKey of [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide?
The InChIKey is DEKCQRYWCFEMNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44N11O4P/c1-4-15(18(25)36)29-20(37)16(11-8-12-28-23(26)35-40(2)3)30-21(38)17(13-14-9-6-5-7-10-14)31-22(39)19-32-24(27)34-33-19/h14-17H,4-13H2,1-3H3,(H11,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39)/p-1.
What are the key properties of [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide?
[5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide has a molecular weight of 580.66 g/mol, XLogP of 0.45, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide is sourced from PubChem (CID 20732767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).