tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C41H51N5O9S2 — CID 71217819

About tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 71217819) has the molecular formula C41H51N5O9S2 and a molecular weight of 822.02 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
• PubChem CID: 71217819
• Molecular Formula: C41H51N5O9S2
• Molecular Weight: 822.02 g/mol
• Exact Mass: 821.31
• IUPAC Name: tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1
• InChI: InChI=1S/C41H51N5O9S2/c1-40(2,3)55-39(50)43-33-24-56-18-10-6-9-13-27-22-41(27,38(49)45-57(51,52)30-15-16-30)44-35(47)34-21-29(23-46(34)37(33)48)54-36-31-17-14-28(53-4)19-26(31)20-32(42-36)25-11-7-5-8-12-25/h5,7-8,11-12,14,17,19-20,27,29-30,33-34H,6,9-10,13,15-16,18,21-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t27-,29-,33+,34+,41-/m1/s1
• InChIKey: BYOZYXBSZCHZHO-IXKCDPLLSA-N
• XLogP: 4.94
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.02
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 71217819) is tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

The InChIKey is BYOZYXBSZCHZHO-IXKCDPLLSA-N. The full InChI is InChI=1S/C41H51N5O9S2/c1-40(2,3)55-39(50)43-33-24-56-18-10-6-9-13-27-22-41(27,38(49)45-57(51,52)30-15-16-30)44-35(47)34-21-29(23-46(34)37(33)48)54-36-31-17-14-28(53-4)19-26(31)20-32(42-36)25-11-7-5-8-12-25/h5,7-8,11-12,14,17,19-20,27,29-30,33-34H,6,9-10,13,15-16,18,21-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t27-,29-,33+,34+,41-/m1/s1.

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

tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 822.02 g/mol, XLogP of 4.94, 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,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 71217819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).