benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

C33H47N7O6 — CID 127043111

About benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate (PubChem CID 127043111) has the molecular formula C33H47N7O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
• PubChem CID: 127043111
• Molecular Formula: C33H47N7O6
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.36
• IUPAC Name: benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
• SMILES: O=C[C@@H]1CCC(=O)NCCCCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
• InChI: InChI=1S/C33H47N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21-22,24,26,28-29H,1-3,5-6,9-12,15-20,23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1
• InChIKey: ROELSVWGRFPSIO-ZXRKZBAXSA-N
• XLogP: 2.72
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	2.72
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-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate?

The IUPAC name of benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate (CID 127043111) is benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate.

What is the SMILES notation for benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate?

The canonical SMILES for benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate is O=C[C@@H]1CCC(=O)NCCCCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1.

What is the InChIKey of benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate?

The InChIKey is ROELSVWGRFPSIO-ZXRKZBAXSA-N. The full InChI is InChI=1S/C33H47N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21-22,24,26,28-29H,1-3,5-6,9-12,15-20,23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1.

What are the key properties of benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate?

benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate has a molecular weight of 637.78 g/mol, XLogP of 2.72, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate is sourced from PubChem (CID 127043111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).