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

C33H46N4O7 — CID 133074824

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

(4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133074824) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is (4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133074824
• Molecular Formula: C33H46N4O7
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.34
• IUPAC Name: (4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC
• InChI: InChI=1S/C33H46N4O7/c1-20(2)16-23-19-44-26-12-8-7-11-24(26)31(39)36-25(18-29(38)37-30(21(3)4)33(41)35-23)32(40)34-15-9-10-22-13-14-27(42-5)28(17-22)43-6/h7-8,11-14,17,20-21,23,25,30H,9-10,15-16,18-19H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,37,38)/t23-,25+,30-/m1/s1
• InChIKey: GYQBDZMOSAWCIB-FWVWFNHBSA-N
• XLogP: 3.01
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074824) is (4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

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

The canonical SMILES for (4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC.

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

The InChIKey is GYQBDZMOSAWCIB-FWVWFNHBSA-N. The full InChI is InChI=1S/C33H46N4O7/c1-20(2)16-23-19-44-26-12-8-7-11-24(26)31(39)36-25(18-29(38)37-30(21(3)4)33(41)35-23)32(40)34-15-9-10-22-13-14-27(42-5)28(17-22)43-6/h7-8,11-14,17,20-21,23,25,30H,9-10,15-16,18-19H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,37,38)/t23-,25+,30-/m1/s1.

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

(4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 610.75 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133074824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).