ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate

C29H46N4O6 — CID 158770055

About ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate

ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 158770055) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
• PubChem CID: 158770055
• Molecular Formula: C29H46N4O6
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.34
• IUPAC Name: ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
• SMILES: CC.CCNCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OC(C)C(C)C)CC2)C1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H40N4O6.C2H6/c1-5-28-13-9-12-22-23(25(33)36-18-21-10-7-6-8-11-21)31(24(22)32)26(34)29-14-16-30(17-15-29)27(35)37-20(4)19(2)3;1-2/h6-8,10-11,19-20,22-23,28H,5,9,12-18H2,1-4H3;1-2H3/t20?,22-,23?;/m1./s1
• InChIKey: IPTGBYDYABXECJ-QLAAHKDESA-N
• XLogP: 3.89
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate (CID 158770055) is ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate is CC.CCNCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OC(C)C(C)C)CC2)C1C(=O)OCc1ccccc1.

What is the InChIKey of ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate?

The InChIKey is IPTGBYDYABXECJ-QLAAHKDESA-N. The full InChI is InChI=1S/C27H40N4O6.C2H6/c1-5-28-13-9-12-22-23(25(33)36-18-21-10-7-6-8-11-21)31(24(22)32)26(34)29-14-16-30(17-15-29)27(35)37-20(4)19(2)3;1-2/h6-8,10-11,19-20,22-23,28H,5,9,12-18H2,1-4H3;1-2H3/t20?,22-,23?;/m1./s1.

What are the key properties of ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate?

ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 546.71 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 158770055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).