benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate

C30H41N7O6 — CID 127043303

About benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate

benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate (PubChem CID 127043303) has the molecular formula C30H41N7O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
• PubChem CID: 127043303
• Molecular Formula: C30H41N7O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.31
• IUPAC Name: benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
• SMILES: O=C[C@@H]1CCC(=O)NCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
• InChI: InChI=1S/C30H41N7O6/c38-19-23-12-13-27(39)31-14-7-15-37-18-24(35-36-37)17-26(34-30(42)43-20-22-10-5-2-6-11-22)29(41)33-25(28(40)32-23)16-21-8-3-1-4-9-21/h2,5-6,10-11,18-19,21,23,25-26H,1,3-4,7-9,12-17,20H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1
• InChIKey: UAXOAVKXRAYBQX-RNXOBYDBSA-N
• XLogP: 1.55
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	1.55
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-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate?

The IUPAC name of benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate (CID 127043303) is benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate.

What is the SMILES notation for benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate?

The canonical SMILES for benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate is O=C[C@@H]1CCC(=O)NCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1.

What is the InChIKey of benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate?

The InChIKey is UAXOAVKXRAYBQX-RNXOBYDBSA-N. The full InChI is InChI=1S/C30H41N7O6/c38-19-23-12-13-27(39)31-14-7-15-37-18-24(35-36-37)17-26(34-30(42)43-20-22-10-5-2-6-11-22)29(41)33-25(28(40)32-23)16-21-8-3-1-4-9-21/h2,5-6,10-11,18-19,21,23,25-26H,1,3-4,7-9,12-17,20H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1.

What are the key properties of benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate?

benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate has a molecular weight of 595.70 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate is sourced from PubChem (CID 127043303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).