N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide

C32H48N8O6 — CID 166455468

IUPACN-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
SMILESCCCCC1CC(C)CC(CN)(NC(=O)Cn2cccc(NC(=O)C(CCC(=O)C(=O)NCC)NC(=O)c3cn(C)cn3)c2=O)C1
InChIInChI=1S/C32H48N8O6/c1-5-7-9-22-14-21(3)15-32(16-22,19-33)38-27(42)18-40-13-8-10-24(31(40)46)37-28(43)23(11-12-26(41)30(45)34-6-2)36-29(44)25-17-39(4)20-35-25/h8,10,13,17,20-23H,5-7,9,11-12,14-16,18-19,33H2,1-4H3,(H,34,45)(H,36,44)(H,37,43)(H,38,42)
InChIKeyJVFDBRMPVCFNLL-UHFFFAOYSA-N
MW640.79 g/mol
LogP1.24
Rot. Bonds16

About N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide

N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455468) has the molecular formula C32H48N8O6 and a molecular weight of 640.79 g/mol. Its IUPAC name is N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

Compound NameN-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
PubChem CID166455468
Molecular FormulaC32H48N8O6
Molecular Weight640.79 g/mol
Exact Mass640.37
IUPAC NameN-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
SMILESCCCCC1CC(C)CC(CN)(NC(=O)Cn2cccc(NC(=O)C(CCC(=O)C(=O)NCC)NC(=O)c3cn(C)cn3)c2=O)C1
InChIInChI=1S/C32H48N8O6/c1-5-7-9-22-14-21(3)15-32(16-22,19-33)38-27(42)18-40-13-8-10-24(31(40)46)37-28(43)23(11-12-26(41)30(45)34-6-2)36-29(44)25-17-39(4)20-35-25/h8,10,13,17,20-23H,5-7,9,11-12,14-16,18-19,33H2,1-4H3,(H,34,45)(H,36,44)(H,37,43)(H,38,42)
InChIKeyJVFDBRMPVCFNLL-UHFFFAOYSA-N
XLogP1.24
TPSA199.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.79
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The IUPAC name of N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide (CID 166455468) is N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide.
What is the SMILES notation for N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The canonical SMILES for N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide is CCCCC1CC(C)CC(CN)(NC(=O)Cn2cccc(NC(=O)C(CCC(=O)C(=O)NCC)NC(=O)c3cn(C)cn3)c2=O)C1.
What is the InChIKey of N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The InChIKey is JVFDBRMPVCFNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N8O6/c1-5-7-9-22-14-21(3)15-32(16-22,19-33)38-27(42)18-40-13-8-10-24(31(40)46)37-28(43)23(11-12-26(41)30(45)34-6-2)36-29(44)25-17-39(4)20-35-25/h8,10,13,17,20-23H,5-7,9,11-12,14-16,18-19,33H2,1-4H3,(H,34,45)(H,36,44)(H,37,43)(H,38,42).
What are the key properties of N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 640.79 g/mol, XLogP of 1.24, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 166455468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).