[(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate

C40H59N7O10S — CID 68984856

About [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate

[(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate (PubChem CID 68984856) has the molecular formula C40H59N7O10S and a molecular weight of 830.02 g/mol. Its IUPAC name is [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate.

Molecular Properties

• Compound Name: [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate
• PubChem CID: 68984856
• Molecular Formula: C40H59N7O10S
• Molecular Weight: 830.02 g/mol
• Exact Mass: 829.40
• IUPAC Name: [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)N2CCCC2)NC(=O)C2CC(OC(=O)NC(CN3CCOCC3)c3ccccc3)CN2C1=O
• InChI: InChI=1S/C40H59N7O10S/c1-39(2,3)57-38(52)41-31-17-11-6-4-5-10-16-29-25-40(29,36(50)44-58(53,54)46-18-12-13-19-46)43-34(48)33-24-30(26-47(33)35(31)49)56-37(51)42-32(28-14-8-7-9-15-28)27-45-20-22-55-23-21-45/h7-10,14-16,29-33H,4-6,11-13,17-27H2,1-3H3,(H,41,52)(H,42,51)(H,43,48)(H,44,50)/b16-10+
• InChIKey: GQLMLEDEEGXKHY-MHWRWJLKSA-N
• XLogP: 2.50
• TPSA: 205.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.02
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
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 [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate?

The IUPAC name of [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate (CID 68984856) is [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate.

What is the SMILES notation for [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate?

The canonical SMILES for [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate is CC(C)(C)OC(=O)NC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)N2CCCC2)NC(=O)C2CC(OC(=O)NC(CN3CCOCC3)c3ccccc3)CN2C1=O.

What is the InChIKey of [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate?

The InChIKey is GQLMLEDEEGXKHY-MHWRWJLKSA-N. The full InChI is InChI=1S/C40H59N7O10S/c1-39(2,3)57-38(52)41-31-17-11-6-4-5-10-16-29-25-40(29,36(50)44-58(53,54)46-18-12-13-19-46)43-34(48)33-24-30(26-47(33)35(31)49)56-37(51)42-32(28-14-8-7-9-15-28)27-45-20-22-55-23-21-45/h7-10,14-16,29-33H,4-6,11-13,17-27H2,1-3H3,(H,41,52)(H,42,51)(H,43,48)(H,44,50)/b16-10+.

What are the key properties of [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate?

[(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate has a molecular weight of 830.02 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(2-morpholin-4-yl-1-phenylethyl)carbamate is sourced from PubChem (CID 68984856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).