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

C30H42N4O5 — CID 90896832

About [(1S,4R,6S,14S)-4-[(4-methylphenyl)carbamoyl]-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-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (PubChem CID 90896832) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is [(1S,4R,6S,14S)-4-[(4-methylphenyl)carbamoyl]-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-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
• PubChem CID: 90896832
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: [(1S,4R,6S,14S)-4-[(4-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
• SMILES: Cc1ccc(NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](OC(=O)NC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N3)cc1
• InChI: InChI=1S/C30H42N4O5/c1-20-14-16-22(17-15-20)31-27(37)30-19-21(30)11-8-6-5-7-9-13-24(39-28(38)33-29(2,3)4)26(36)34-18-10-12-23(34)25(35)32-30/h8,11,14-17,21,23-24H,5-7,9-10,12-13,18-19H2,1-4H3,(H,31,37)(H,32,35)(H,33,38)/t21-,23+,24+,30-/m1/s1
• InChIKey: QYAHZOFWOIXRED-XDRYYISASA-N
• XLogP: 4.21
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
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-methylphenyl)carbamoyl]-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-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (CID 90896832) is [(1S,4R,6S,14S)-4-[(4-methylphenyl)carbamoyl]-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-methylphenyl)carbamoyl]-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-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is Cc1ccc(NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](OC(=O)NC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N3)cc1.

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

The InChIKey is QYAHZOFWOIXRED-XDRYYISASA-N. The full InChI is InChI=1S/C30H42N4O5/c1-20-14-16-22(17-15-20)31-27(37)30-19-21(30)11-8-6-5-7-9-13-24(39-28(38)33-29(2,3)4)26(36)34-18-10-12-23(34)25(35)32-30/h8,11,14-17,21,23-24H,5-7,9-10,12-13,18-19H2,1-4H3,(H,31,37)(H,32,35)(H,33,38)/t21-,23+,24+,30-/m1/s1.

What are the key properties of [(1S,4R,6S,14S)-4-[(4-methylphenyl)carbamoyl]-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-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate has a molecular weight of 538.69 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S)-4-[(4-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90896832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).