benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate

C32H45N7O6 — CID 127043109

About benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate

benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate (PubChem CID 127043109) has the molecular formula C32H45N7O6 and a molecular weight of 623.76 g/mol. Its IUPAC name is benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate
• PubChem CID: 127043109
• Molecular Formula: C32H45N7O6
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.34
• IUPAC Name: benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate
• SMILES: O=C[C@@H]1CCC(=O)NCCCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
• InChI: InChI=1S/C32H45N7O6/c40-21-25-14-15-29(41)33-16-8-3-9-17-39-20-26(37-38-39)19-28(36-32(44)45-22-24-12-6-2-7-13-24)31(43)35-27(30(42)34-25)18-23-10-4-1-5-11-23/h2,6-7,12-13,20-21,23,25,27-28H,1,3-5,8-11,14-19,22H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/t25-,27-,28-/m0/s1
• InChIKey: DXZVLTMYEUYNQI-MYKRZTLLSA-N
• XLogP: 2.33
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate?

The IUPAC name of benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate (CID 127043109) is benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate.

What is the SMILES notation for benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate?

The canonical SMILES for benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate is O=C[C@@H]1CCC(=O)NCCCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1.

What is the InChIKey of benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate?

The InChIKey is DXZVLTMYEUYNQI-MYKRZTLLSA-N. The full InChI is InChI=1S/C32H45N7O6/c40-21-25-14-15-29(41)33-16-8-3-9-17-39-20-26(37-38-39)19-28(36-32(44)45-22-24-12-6-2-7-13-24)31(43)35-27(30(42)34-25)18-23-10-4-1-5-11-23/h2,6-7,12-13,20-21,23,25,27-28H,1,3-5,8-11,14-19,22H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/t25-,27-,28-/m0/s1.

What are the key properties of benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate?

benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate has a molecular weight of 623.76 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate is sourced from PubChem (CID 127043109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).