benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate

C27H37N7O6 — CID 127045596

About benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate

benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate (PubChem CID 127045596) has the molecular formula C27H37N7O6 and a molecular weight of 555.64 g/mol. Its IUPAC name is benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate
• PubChem CID: 127045596
• Molecular Formula: C27H37N7O6
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.28
• IUPAC Name: benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCn2cc(nn2)CNC(=O)CC[C@@H](C=O)NC1=O
• InChI: InChI=1S/C27H37N7O6/c1-18(2)13-23-26(38)29-20(16-35)10-11-24(36)28-14-21-15-34(33-32-21)12-6-9-22(25(37)30-23)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20,22-23H,6,9-14,17H2,1-2H3,(H,28,36)(H,29,38)(H,30,37)(H,31,39)/t20-,22-,23-/m0/s1
• InChIKey: DNQCQWYELYZDIZ-PMVMPFDFSA-N
• XLogP: 0.98
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	0.98
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-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate?

The IUPAC name of benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate (CID 127045596) is benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate.

What is the SMILES notation for benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate?

The canonical SMILES for benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCn2cc(nn2)CNC(=O)CC[C@@H](C=O)NC1=O.

What is the InChIKey of benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate?

The InChIKey is DNQCQWYELYZDIZ-PMVMPFDFSA-N. The full InChI is InChI=1S/C27H37N7O6/c1-18(2)13-23-26(38)29-20(16-35)10-11-24(36)28-14-21-15-34(33-32-21)12-6-9-22(25(37)30-23)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20,22-23H,6,9-14,17H2,1-2H3,(H,28,36)(H,29,38)(H,30,37)(H,31,39)/t20-,22-,23-/m0/s1.

What are the key properties of benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate?

benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate has a molecular weight of 555.64 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate is sourced from PubChem (CID 127045596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).