benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate

C52H60N6O9 — CID 20715998

About benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate

benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate (PubChem CID 20715998) has the molecular formula C52H60N6O9 and a molecular weight of 913.09 g/mol. Its IUPAC name is benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
• PubChem CID: 20715998
• Molecular Formula: C52H60N6O9
• Molecular Weight: 913.09 g/mol
• Exact Mass: 912.44
• IUPAC Name: benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
• SMILES: O=C(/N=C(\NC(=O)OCc1ccccc1)N1CCCC(CCC2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1
• InChI: InChI=1S/C52H60N6O9/c59-45(27-15-5-8-19-39-17-6-1-7-18-39)55-31-33-56(34-32-55)52(64)58-46(48(61)65-36-41-20-9-2-10-21-41)44(47(58)60)29-28-40-26-16-30-57(35-40)49(53-50(62)66-37-42-22-11-3-12-23-42)54-51(63)67-38-43-24-13-4-14-25-43/h1-4,6-7,9-14,17-18,20-25,40,44,46H,5,8,15-16,19,26-38H2,(H,53,54,62,63)
• InChIKey: PGTHDFFEMYSNGH-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 167.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?

The IUPAC name of benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate (CID 20715998) is benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate.

What is the SMILES notation for benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?

The canonical SMILES for benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate is O=C(/N=C(\NC(=O)OCc1ccccc1)N1CCCC(CCC2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1)OCc1ccccc1.

What is the InChIKey of benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?

The InChIKey is PGTHDFFEMYSNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N6O9/c59-45(27-15-5-8-19-39-17-6-1-7-18-39)55-31-33-56(34-32-55)52(64)58-46(48(61)65-36-41-20-9-2-10-21-41)44(47(58)60)29-28-40-26-16-30-57(35-40)49(53-50(62)66-37-42-22-11-3-12-23-42)54-51(63)67-38-43-24-13-4-14-25-43/h1-4,6-7,9-14,17-18,20-25,40,44,46H,5,8,15-16,19,26-38H2,(H,53,54,62,63).

What are the key properties of benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate?

benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate has a molecular weight of 913.09 g/mol, XLogP of 7.74, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate is sourced from PubChem (CID 20715998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).