methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate

C39H46BrClFN4O8P — CID 135256381

About methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate (PubChem CID 135256381) has the molecular formula C39H46BrClFN4O8P and a molecular weight of 864.15 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate
• PubChem CID: 135256381
• Molecular Formula: C39H46BrClFN4O8P
• Molecular Weight: 864.15 g/mol
• Exact Mass: 862.19
• IUPAC Name: methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate
• SMILES: CCOP(=O)(CC(=O)N(CCC(=O)c1c(Br)ccc(Cl)c1F)[C@H]1CCC[C@@H](C)C(=O)Nc2cc(NC(=O)OC)ccc2-c2cc1nc1c2CCCC1)OCC
• InChI: InChI=1S/C39H46BrClFN4O8P/c1-5-53-55(51,54-6-2)22-35(48)46(19-18-34(47)36-28(40)16-17-29(41)37(36)42)33-13-9-10-23(3)38(49)45-31-20-24(43-39(50)52-4)14-15-26(31)27-21-32(33)44-30-12-8-7-11-25(27)30/h14-17,20-21,23,33H,5-13,18-19,22H2,1-4H3,(H,43,50)(H,45,49)/t23-,33+/m1/s1
• InChIKey: SLHSQCDWRAZNGA-NHRFMIRVSA-N
• XLogP: 9.53
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.15
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate (CID 135256381) is methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate is CCOP(=O)(CC(=O)N(CCC(=O)c1c(Br)ccc(Cl)c1F)[C@H]1CCC[C@@H](C)C(=O)Nc2cc(NC(=O)OC)ccc2-c2cc1nc1c2CCCC1)OCC.

What is the InChIKey of methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate?

The InChIKey is SLHSQCDWRAZNGA-NHRFMIRVSA-N. The full InChI is InChI=1S/C39H46BrClFN4O8P/c1-5-53-55(51,54-6-2)22-35(48)46(19-18-34(47)36-28(40)16-17-29(41)37(36)42)33-13-9-10-23(3)38(49)45-31-20-24(43-39(50)52-4)14-15-26(31)27-21-32(33)44-30-12-8-7-11-25(27)30/h14-17,20-21,23,33H,5-13,18-19,22H2,1-4H3,(H,43,50)(H,45,49)/t23-,33+/m1/s1.

What are the key properties of methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate?

methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate has a molecular weight of 864.15 g/mol, XLogP of 9.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-5-yl]carbamate is sourced from PubChem (CID 135256381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).