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

C38H46N6O10S2 — CID 58798729

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

tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58798729) has the molecular formula C38H46N6O10S2 and a molecular weight of 810.95 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58798729
• Molecular Formula: C38H46N6O10S2
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.27
• IUPAC Name: tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[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\CCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ncco3)cc2c1
• InChI: InChI=1S/C38H46N6O10S2/c1-37(2,3)54-36(48)41-29-21-55-15-7-5-6-8-23-19-38(23,35(47)43-56(49,50)26-10-11-26)42-31(45)30-18-25(20-44(30)34(29)46)53-32-27-12-9-24(51-4)16-22(27)17-28(40-32)33-39-13-14-52-33/h6,8-9,12-14,16-17,23,25-26,29-30H,5,7,10-11,15,18-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b8-6-/t23?,25?,29-,30-,38+/m0/s1
• InChIKey: RLWKGVAQKZDATR-JMEKNUNESA-N
• XLogP: 3.71
• TPSA: 208.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58798729) is tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[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\CCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ncco3)cc2c1.

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

The InChIKey is RLWKGVAQKZDATR-JMEKNUNESA-N. The full InChI is InChI=1S/C38H46N6O10S2/c1-37(2,3)54-36(48)41-29-21-55-15-7-5-6-8-23-19-38(23,35(47)43-56(49,50)26-10-11-26)42-31(45)30-18-25(20-44(30)34(29)46)53-32-27-12-9-24(51-4)16-22(27)17-28(40-32)33-39-13-14-52-33/h6,8-9,12-14,16-17,23,25-26,29-30H,5,7,10-11,15,18-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b8-6-/t23?,25?,29-,30-,38+/m0/s1.

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

tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 810.95 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58798729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).