(8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C30H40N4O6 — CID 155991588

About (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 155991588) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 155991588
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)NCCCOc3ccccc3C(=O)N2)c1
• InChI: InChI=1S/C30H40N4O6/c1-20(2)17-24-29(37)32-15-8-16-40-26-13-5-4-12-23(26)28(36)34-25(19-27(35)33-24)30(38)31-14-7-10-21-9-6-11-22(18-21)39-3/h4-6,9,11-13,18,20,24-25H,7-8,10,14-17,19H2,1-3H3,(H,31,38)(H,32,37)(H,33,35)(H,34,36)/t24-,25+/m1/s1
• InChIKey: NNXHMCDIVMTJJH-RPBOFIJWSA-N
• XLogP: 2.36
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 155991588) is (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)NCCCOc3ccccc3C(=O)N2)c1.

What is the InChIKey of (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is NNXHMCDIVMTJJH-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-20(2)17-24-29(37)32-15-8-16-40-26-13-5-4-12-23(26)28(36)34-25(19-27(35)33-24)30(38)31-14-7-10-21-9-6-11-22(18-21)39-3/h4-6,9,11-13,18,20,24-25H,7-8,10,14-17,19H2,1-3H3,(H,31,38)(H,32,37)(H,33,35)(H,34,36)/t24-,25+/m1/s1.

What are the key properties of (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 155991588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).