benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate

C41H63N7O6 — CID 10842756

About benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate

benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate (PubChem CID 10842756) has the molecular formula C41H63N7O6 and a molecular weight of 750.00 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate
• PubChem CID: 10842756
• Molecular Formula: C41H63N7O6
• Molecular Weight: 750.00 g/mol
• Exact Mass: 749.48
• IUPAC Name: benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate
• SMILES: CC(C)(C)CCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)CCCCCCCCCCN=[N+]=[N-]
• InChI: InChI=1S/C41H63N7O6/c1-41(2,3)26-29-43-38(50)35(24-17-19-27-44-40(52)54-31-34-22-14-11-15-23-34)47-39(51)36(32-53-30-33-20-12-10-13-21-33)46-37(49)25-16-8-6-4-5-7-9-18-28-45-48-42/h10-15,20-23,35-36H,4-9,16-19,24-32H2,1-3H3,(H,43,50)(H,44,52)(H,46,49)(H,47,51)/t35-,36-/m0/s1
• InChIKey: HPSSQDMZHWIWJK-ZPGRZCPFSA-N
• XLogP: 7.64
• TPSA: 183.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.00
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate (CID 10842756) is benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate is CC(C)(C)CCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)CCCCCCCCCCN=[N+]=[N-].

What is the InChIKey of benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate?

The InChIKey is HPSSQDMZHWIWJK-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H63N7O6/c1-41(2,3)26-29-43-38(50)35(24-17-19-27-44-40(52)54-31-34-22-14-11-15-23-34)47-39(51)36(32-53-30-33-20-12-10-13-21-33)46-37(49)25-16-8-6-4-5-7-9-18-28-45-48-42/h10-15,20-23,35-36H,4-9,16-19,24-32H2,1-3H3,(H,43,50)(H,44,52)(H,46,49)(H,47,51)/t35-,36-/m0/s1.

What are the key properties of benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate?

benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate has a molecular weight of 750.00 g/mol, XLogP of 7.64, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 10842756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).