propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H49N7O8S — CID 24984200

About propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24984200) has the molecular formula C40H49N7O8S and a molecular weight of 787.94 g/mol. Its IUPAC name is propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24984200
• Molecular Formula: C40H49N7O8S
• Molecular Weight: 787.94 g/mol
• Exact Mass: 787.34
• IUPAC Name: propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)OC(=O)N[C@H]1CN(C2CC2)CCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nn(-c4ccccc4)c4ccccc34)CN2C1=O
• InChI: InChI=1S/C40H49N7O8S/c1-25(2)54-39(51)41-32-24-45(27-16-17-27)20-10-4-5-11-26-22-40(26,38(50)44-56(52,53)30-18-19-30)42-35(48)34-21-29(23-46(34)37(32)49)55-36-31-14-8-9-15-33(31)47(43-36)28-12-6-3-7-13-28/h3,5-9,11-15,25-27,29-30,32,34H,4,10,16-24H2,1-2H3,(H,41,51)(H,42,48)(H,44,50)/b11-5-/t26?,29-,32+,34+,40-/m1/s1
• InChIKey: YOYOPPIXRVHYIO-ANWPWNPSSA-N
• XLogP: 3.17
• TPSA: 181.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.94
LogP ≤ 5	3.17
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 propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24984200) is propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)OC(=O)N[C@H]1CN(C2CC2)CCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nn(-c4ccccc4)c4ccccc34)CN2C1=O.

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

The InChIKey is YOYOPPIXRVHYIO-ANWPWNPSSA-N. The full InChI is InChI=1S/C40H49N7O8S/c1-25(2)54-39(51)41-32-24-45(27-16-17-27)20-10-4-5-11-26-22-40(26,38(50)44-56(52,53)30-18-19-30)42-35(48)34-21-29(23-46(34)37(32)49)55-36-31-14-8-9-15-33(31)47(43-36)28-12-6-3-7-13-28/h3,5-9,11-15,25-27,29-30,32,34H,4,10,16-24H2,1-2H3,(H,41,51)(H,42,48)(H,44,50)/b11-5-/t26?,29-,32+,34+,40-/m1/s1.

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

propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 787.94 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24984200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).