[(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate

C30H41ClN4O5 — CID 90905892

About [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate

[(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (PubChem CID 90905892) has the molecular formula C30H41ClN4O5 and a molecular weight of 573.13 g/mol. Its IUPAC name is [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
• PubChem CID: 90905892
• Molecular Formula: C30H41ClN4O5
• Molecular Weight: 573.13 g/mol
• Exact Mass: 572.28
• IUPAC Name: [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
• SMILES: CN(C(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](OC(=O)NC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H41ClN4O5/c1-29(2,3)33-28(39)40-24-13-9-7-5-6-8-11-20-19-30(20,27(38)34(4)22-16-14-21(31)15-17-22)32-25(36)23-12-10-18-35(23)26(24)37/h8,11,14-17,20,23-24H,5-7,9-10,12-13,18-19H2,1-4H3,(H,32,36)(H,33,39)/t20-,23+,24+,30-/m1/s1
• InChIKey: IJTXIDSTSAJDEW-LSNCYGTASA-N
• XLogP: 4.58
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.13
LogP ≤ 5	4.58
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,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?

The IUPAC name of [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (CID 90905892) is [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?

The canonical SMILES for [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is CN(C(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](OC(=O)NC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2)c1ccc(Cl)cc1.

What is the InChIKey of [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?

The InChIKey is IJTXIDSTSAJDEW-LSNCYGTASA-N. The full InChI is InChI=1S/C30H41ClN4O5/c1-29(2,3)33-28(39)40-24-13-9-7-5-6-8-11-20-19-30(20,27(38)34(4)22-16-14-21(31)15-17-22)32-25(36)23-12-10-18-35(23)26(24)37/h8,11,14-17,20,23-24H,5-7,9-10,12-13,18-19H2,1-4H3,(H,32,36)(H,33,39)/t20-,23+,24+,30-/m1/s1.

What are the key properties of [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?

[(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate has a molecular weight of 573.13 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90905892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).