N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C34H48N4O4 — CID 143024083

About N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 143024083) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 143024083
• Molecular Formula: C34H48N4O4
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.37
• IUPAC Name: N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: COC1=C(NC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C2CCCCN2C(C)C)C(C)C)CC=C(c2ccccc2)C=C1
• InChI: InChI=1S/C34H48N4O4/c1-23(2)31(36-33(40)29-15-11-12-21-38(29)24(3)4)34(41)37(6)22-20-25(5)32(39)35-28-18-16-27(17-19-30(28)42-7)26-13-9-8-10-14-26/h8-10,13-14,16-17,19-20,23-24,29,31H,11-12,15,18,21-22H2,1-7H3,(H,35,39)(H,36,40)/b25-20+
• InChIKey: FPFXUZAXNHMCBD-LKUDQCMESA-N
• XLogP: 4.81
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 143024083) is N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is COC1=C(NC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C2CCCCN2C(C)C)C(C)C)CC=C(c2ccccc2)C=C1.

What is the InChIKey of N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is FPFXUZAXNHMCBD-LKUDQCMESA-N. The full InChI is InChI=1S/C34H48N4O4/c1-23(2)31(36-33(40)29-15-11-12-21-38(29)24(3)4)34(41)37(6)22-20-25(5)32(39)35-28-18-16-27(17-19-30(28)42-7)26-13-9-8-10-14-26/h8-10,13-14,16-17,19-20,23-24,29,31H,11-12,15,18,21-22H2,1-7H3,(H,35,39)(H,36,40)/b25-20+.

What are the key properties of N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 576.78 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-4-[(2-methoxy-5-phenylcyclohepta-1,3,5-trien-1-yl)amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 143024083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).