(4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C40H50ClFN4O7 — CID 133074591

About (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133074591) has the molecular formula C40H50ClFN4O7 and a molecular weight of 753.31 g/mol. Its IUPAC name is (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133074591
• Molecular Formula: C40H50ClFN4O7
• Molecular Weight: 753.31 g/mol
• Exact Mass: 752.34
• IUPAC Name: (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N[C@H](C)COc2c(F)cccc2Oc2cccc(Cl)c2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C40H50ClFN4O7/c1-24(2)18-28-23-51-34-16-9-8-14-30(34)38(48)44-32(21-36(47)46(7)33(19-25(3)4)40(50)45(28)6)39(49)43-26(5)22-52-37-31(42)15-11-17-35(37)53-29-13-10-12-27(41)20-29/h8-17,20,24-26,28,32-33H,18-19,21-23H2,1-7H3,(H,43,49)(H,44,48)/t26-,28-,32+,33+/m1/s1
• InChIKey: AFXQNBUQWLSVRJ-MLUASGDRSA-N
• XLogP: 6.48
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.31
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074591) is (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N[C@H](C)COc2c(F)cccc2Oc2cccc(Cl)c2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N1C.

What is the InChIKey of (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is AFXQNBUQWLSVRJ-MLUASGDRSA-N. The full InChI is InChI=1S/C40H50ClFN4O7/c1-24(2)18-28-23-51-34-16-9-8-14-30(34)38(48)44-32(21-36(47)46(7)33(19-25(3)4)40(50)45(28)6)39(49)43-26(5)22-52-37-31(42)15-11-17-35(37)53-29-13-10-12-27(41)20-29/h8-17,20,24-26,28,32-33H,18-19,21-23H2,1-7H3,(H,43,49)(H,44,48)/t26-,28-,32+,33+/m1/s1.

What are the key properties of (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 753.31 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5,8-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133074591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).