(1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C31H43N3O5 — CID 58176990

About (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176990) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176990
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CO[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NCCC(=O)NCc4ccccc4)C[C@@H]3/C=C\CCCCC[C@H](C)C(=O)N2C1
• InChI: InChI=1S/C31H43N3O5/c1-22-11-7-4-3-5-10-14-24-18-31(24,19-27(35)26-17-25(39-2)21-34(26)29(22)37)30(38)32-16-15-28(36)33-20-23-12-8-6-9-13-23/h6,8-10,12-14,22,24-26H,3-5,7,11,15-21H2,1-2H3,(H,32,38)(H,33,36)/b14-10-/t22-,24-,25+,26-,31+/m0/s1
• InChIKey: NNCRYYQSUIUUIT-BHENXXLCSA-N
• XLogP: 3.55
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176990) is (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CO[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NCCC(=O)NCc4ccccc4)C[C@@H]3/C=C\CCCCC[C@H](C)C(=O)N2C1.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NNCRYYQSUIUUIT-BHENXXLCSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-22-11-7-4-3-5-10-14-24-18-31(24,19-27(35)26-17-25(39-2)21-34(26)29(22)37)30(38)32-16-15-28(36)33-20-23-12-8-6-9-13-23/h6,8-10,12-14,22,24-26H,3-5,7,11,15-21H2,1-2H3,(H,32,38)(H,33,36)/b14-10-/t22-,24-,25+,26-,31+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).