tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate

C41H57N5O9S — CID 76606472

About tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 76606472) has the molecular formula C41H57N5O9S and a molecular weight of 796.00 g/mol. Its IUPAC name is tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate
• PubChem CID: 76606472
• Molecular Formula: C41H57N5O9S
• Molecular Weight: 796.00 g/mol
• Exact Mass: 795.39
• IUPAC Name: tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CC(C(=O)NC4(c5ccccc5)CCN(S(C)(=O)=O)CC4)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21
• InChI: InChI=1S/C41H57N5O9S/c1-39(2,3)55-38(50)43-26-28(35(47)42-41(30-12-9-8-10-13-30)18-21-44(22-19-41)56(7,51)52)24-29(27-43)36(48)46(31-14-15-31)32-16-17-34-33(25-32)45(20-11-23-53-6)37(49)40(4,5)54-34/h8-10,12-13,16-17,25,28-29,31H,11,14-15,18-24,26-27H2,1-7H3,(H,42,47)
• InChIKey: MVIMNSFDJXUXOB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 155.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.00
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate (CID 76606472) is tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate is COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CC(C(=O)NC4(c5ccccc5)CCN(S(C)(=O)=O)CC4)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21.

What is the InChIKey of tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate?

The InChIKey is MVIMNSFDJXUXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N5O9S/c1-39(2,3)55-38(50)43-26-28(35(47)42-41(30-12-9-8-10-13-30)18-21-44(22-19-41)56(7,51)52)24-29(27-43)36(48)46(31-14-15-31)32-16-17-34-33(25-32)45(20-11-23-53-6)37(49)40(4,5)54-34/h8-10,12-13,16-17,25,28-29,31H,11,14-15,18-24,26-27H2,1-7H3,(H,42,47).

What are the key properties of tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate?

tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 796.00 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 76606472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).