methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H56N6O7 — CID 143176850

About methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143176850) has the molecular formula C34H56N6O7 and a molecular weight of 660.86 g/mol. Its IUPAC name is methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143176850
• Molecular Formula: C34H56N6O7
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.42
• IUPAC Name: methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NCC(CN(C/C(C)=C/C/C=C(\C)Cc1ccccn1)NC(=O)C(NC(=O)OC)C(C)(C)C)OC)C(C)(C)C
• InChI: InChI=1S/C34H56N6O7/c1-23(19-25-17-12-13-18-35-25)15-14-16-24(2)21-40(39-30(42)28(34(6,7)8)38-32(44)47-11)22-26(45-9)20-36-29(41)27(33(3,4)5)37-31(43)46-10/h12-13,15-18,26-28H,14,19-22H2,1-11H3,(H,36,41)(H,37,43)(H,38,44)(H,39,42)/b23-15+,24-16+
• InChIKey: PNAKOAWDXZIHOS-DFEHQXHXSA-N
• XLogP: 3.91
• TPSA: 160.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143176850) is methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NCC(CN(C/C(C)=C/C/C=C(\C)Cc1ccccn1)NC(=O)C(NC(=O)OC)C(C)(C)C)OC)C(C)(C)C.

What is the InChIKey of methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PNAKOAWDXZIHOS-DFEHQXHXSA-N. The full InChI is InChI=1S/C34H56N6O7/c1-23(19-25-17-12-13-18-35-25)15-14-16-24(2)21-40(39-30(42)28(34(6,7)8)38-32(44)47-11)22-26(45-9)20-36-29(41)27(33(3,4)5)37-31(43)46-10/h12-13,15-18,26-28H,14,19-22H2,1-11H3,(H,36,41)(H,37,43)(H,38,44)(H,39,42)/b23-15+,24-16+.

What are the key properties of methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 660.86 g/mol, XLogP of 3.91, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[3-[[(2E,5E)-2,6-dimethyl-7-pyridin-2-ylhepta-2,5-dienyl]-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-2-methoxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143176850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).