(4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide

C36H50N4O7 — CID 133074022

About (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide

(4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide (PubChem CID 133074022) has the molecular formula C36H50N4O7 and a molecular weight of 650.82 g/mol. Its IUPAC name is (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide.

Molecular Properties

• Compound Name: (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
• PubChem CID: 133074022
• Molecular Formula: C36H50N4O7
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.37
• IUPAC Name: (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
• SMILES: CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC
• InChI: InChI=1S/C36H50N4O7/c1-5-46-30-17-15-25(22-31(30)45-4)12-11-21-37-34(43)27-16-18-32(41)40-36(19-9-6-10-20-36)35(44)39-28(24(2)3)23-47-29-14-8-7-13-26(29)33(42)38-27/h7-8,13-15,17,22,24,27-28H,5-6,9-12,16,18-21,23H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)(H,40,41)/t27-,28-/m0/s1
• InChIKey: ZLHJYRZJCCMWPQ-NSOVKSMOSA-N
• XLogP: 4.07
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	4.07
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,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The IUPAC name of (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide (CID 133074022) is (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide.

What is the SMILES notation for (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The canonical SMILES for (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide is CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC.

What is the InChIKey of (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The InChIKey is ZLHJYRZJCCMWPQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H50N4O7/c1-5-46-30-17-15-25(22-31(30)45-4)12-11-21-37-34(43)27-16-18-32(41)40-36(19-9-6-10-20-36)35(44)39-28(24(2)3)23-47-29-14-8-7-13-26(29)33(42)38-27/h7-8,13-15,17,22,24,27-28H,5-6,9-12,16,18-21,23H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)(H,40,41)/t27-,28-/m0/s1.

What are the key properties of (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

(4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide has a molecular weight of 650.82 g/mol, XLogP of 4.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide is sourced from PubChem (CID 133074022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).