N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide

C28H36N8O6 — CID 135186729

About N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide

N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 135186729) has the molecular formula C28H36N8O6 and a molecular weight of 580.65 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 135186729
• Molecular Formula: C28H36N8O6
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide
• SMILES: CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)c2cn(C)cn2)NC(=O)c2cncn2C)c1=O
• InChI: InChI=1S/C28H36N8O6/c1-5-18(6-2)12-30-24(38)15-36-11-7-8-20(28(36)42)33-26(40)19(32-27(41)22-13-29-16-35(22)4)9-10-23(37)25(39)21-14-34(3)17-31-21/h7-8,11,13-14,16-19H,5-6,9-10,12,15H2,1-4H3,(H,30,38)(H,32,41)(H,33,40)/t19-/m0/s1
• InChIKey: JMJJNLMDDGJTLN-IBGZPJMESA-N
• XLogP: 0.84
• TPSA: 179.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide (CID 135186729) is N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide is CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)c2cn(C)cn2)NC(=O)c2cncn2C)c1=O.

What is the InChIKey of N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide?

The InChIKey is JMJJNLMDDGJTLN-IBGZPJMESA-N. The full InChI is InChI=1S/C28H36N8O6/c1-5-18(6-2)12-30-24(38)15-36-11-7-8-20(28(36)42)33-26(40)19(32-27(41)22-13-29-16-35(22)4)9-10-23(37)25(39)21-14-34(3)17-31-21/h7-8,11,13-14,16-19H,5-6,9-10,12,15H2,1-4H3,(H,30,38)(H,32,41)(H,33,40)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide?

N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 580.65 g/mol, XLogP of 0.84, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 135186729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).