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

C35H41ClN4O7 — CID 133075290

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

(7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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 133075290) has the molecular formula C35H41ClN4O7 and a molecular weight of 665.19 g/mol. Its IUPAC name is (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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: (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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: 133075290
• Molecular Formula: C35H41ClN4O7
• Molecular Weight: 665.19 g/mol
• Exact Mass: 664.27
• IUPAC Name: (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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]1NC(=O)C[C@@H](C(=O)N[C@H](C)COc2ccccc2Oc2cccc(Cl)c2)NC(=O)c2ccccc2OCCN(C)C1=O
• InChI: InChI=1S/C35H41ClN4O7/c1-22(2)18-28-35(44)40(4)16-17-45-29-13-6-5-12-26(29)33(42)39-27(20-32(41)38-28)34(43)37-23(3)21-46-30-14-7-8-15-31(30)47-25-11-9-10-24(36)19-25/h5-15,19,22-23,27-28H,16-18,20-21H2,1-4H3,(H,37,43)(H,38,41)(H,39,42)/t23-,27+,28+/m1/s1
• InChIKey: FLHDIJXOTKBPHE-UIUQJESISA-N
• XLogP: 4.59
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.19
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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 (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133075290) is (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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 (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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 (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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]1NC(=O)C[C@@H](C(=O)N[C@H](C)COc2ccccc2Oc2cccc(Cl)c2)NC(=O)c2ccccc2OCCN(C)C1=O.

What is the InChIKey of (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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 FLHDIJXOTKBPHE-UIUQJESISA-N. The full InChI is InChI=1S/C35H41ClN4O7/c1-22(2)18-28-35(44)40(4)16-17-45-29-13-6-5-12-26(29)33(42)39-27(20-32(41)38-28)34(43)37-23(3)21-46-30-14-7-8-15-31(30)47-25-11-9-10-24(36)19-25/h5-15,19,22-23,27-28H,16-18,20-21H2,1-4H3,(H,37,43)(H,38,41)(H,39,42)/t23-,27+,28+/m1/s1.

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

(7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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 665.19 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(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 133075290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).