tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H52N6O9S — CID 58798796

About tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58798796) has the molecular formula C42H52N6O9S and a molecular weight of 816.98 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58798796
• Molecular Formula: C42H52N6O9S
• Molecular Weight: 816.98 g/mol
• Exact Mass: 816.35
• IUPAC Name: tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1
• InChI: InChI=1S/C42H52N6O9S/c1-41(2,3)57-40(52)44-34-25-47(4)19-11-7-10-14-28-23-42(28,39(51)46-58(53,54)31-16-17-31)45-36(49)35-22-30(24-48(35)38(34)50)56-37-32-18-15-29(55-5)20-27(32)21-33(43-37)26-12-8-6-9-13-26/h6,8-10,12-15,18,20-21,28,30-31,34-35H,7,11,16-17,19,22-25H2,1-5H3,(H,44,52)(H,45,49)(H,46,51)/b14-10-/t28?,30?,34-,35-,42+/m0/s1
• InChIKey: MFXDCHYHRFLZDR-CWEBCFSISA-N
• XLogP: 3.92
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.98
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58798796) is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is MFXDCHYHRFLZDR-CWEBCFSISA-N. The full InChI is InChI=1S/C42H52N6O9S/c1-41(2,3)57-40(52)44-34-25-47(4)19-11-7-10-14-28-23-42(28,39(51)46-58(53,54)31-16-17-31)45-36(49)35-22-30(24-48(35)38(34)50)56-37-32-18-15-29(55-5)20-27(32)21-33(43-37)26-12-8-6-9-13-26/h6,8-10,12-15,18,20-21,28,30-31,34-35H,7,11,16-17,19,22-25H2,1-5H3,(H,44,52)(H,45,49)(H,46,51)/b14-10-/t28?,30?,34-,35-,42+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 816.98 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58798796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).