(7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C36H43ClN4O7 — CID 133075168

About (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133075168) has the molecular formula C36H43ClN4O7 and a molecular weight of 679.21 g/mol. Its IUPAC name is (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 133075168
• Molecular Formula: C36H43ClN4O7
• Molecular Weight: 679.21 g/mol
• Exact Mass: 678.28
• IUPAC Name: (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)N[C@H](C)COc2ccccc2Oc2cccc(Cl)c2)NC(=O)c2ccccc2OCCN(C)C1=O
• InChI: InChI=1S/C36H43ClN4O7/c1-23(2)20-29-36(45)41(4)18-19-46-30-13-6-5-12-27(30)34(43)40-28(16-17-33(42)39-29)35(44)38-24(3)22-47-31-14-7-8-15-32(31)48-26-11-9-10-25(37)21-26/h5-15,21,23-24,28-29H,16-20,22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t24-,28+,29+/m1/s1
• InChIKey: RONWEWWPXJVCEK-MHZHKKNFSA-N
• XLogP: 4.98
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.21
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133075168) is (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)N[C@H](C)COc2ccccc2Oc2cccc(Cl)c2)NC(=O)c2ccccc2OCCN(C)C1=O.

What is the InChIKey of (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is RONWEWWPXJVCEK-MHZHKKNFSA-N. The full InChI is InChI=1S/C36H43ClN4O7/c1-23(2)20-29-36(45)41(4)18-19-46-30-13-6-5-12-27(30)34(43)40-28(16-17-33(42)39-29)35(44)38-24(3)22-47-31-14-7-8-15-32(31)48-26-11-9-10-25(37)21-26/h5-15,21,23-24,28-29H,16-20,22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t24-,28+,29+/m1/s1.

What are the key properties of (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 679.21 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133075168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).