benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate

C54H80N6O15 — CID 89391531

About benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate

benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate (PubChem CID 89391531) has the molecular formula C54H80N6O15 and a molecular weight of 1053.26 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
• PubChem CID: 89391531
• Molecular Formula: C54H80N6O15
• Molecular Weight: 1053.26 g/mol
• Exact Mass: 1052.57
• IUPAC Name: benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
• SMILES: COCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C54H80N6O15/c1-67-33-34-71-40-37-70-32-25-49(61)55-28-15-30-68-35-38-72-39-36-69-31-16-29-56-50(62)47(23-11-13-26-57-52(64)73-41-44-17-5-2-6-18-44)59-51(63)48(60-54(66)75-43-46-21-9-4-10-22-46)24-12-14-27-58-53(65)74-42-45-19-7-3-8-20-45/h2-10,17-22,47-48H,11-16,23-43H2,1H3,(H,55,61)(H,56,62)(H,57,64)(H,58,65)(H,59,63)(H,60,66)/t47-,48-/m0/s1
• InChIKey: WWNOGUQAHNOTBU-CRKOEVGVSA-N
• XLogP: 5.09
• TPSA: 257.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.26
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate (CID 89391531) is benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate is COCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate?

The InChIKey is WWNOGUQAHNOTBU-CRKOEVGVSA-N. The full InChI is InChI=1S/C54H80N6O15/c1-67-33-34-71-40-37-70-32-25-49(61)55-28-15-30-68-35-38-72-39-36-69-31-16-29-56-50(62)47(23-11-13-26-57-52(64)73-41-44-17-5-2-6-18-44)59-51(63)48(60-54(66)75-43-46-21-9-4-10-22-46)24-12-14-27-58-53(65)74-42-45-19-7-3-8-20-45/h2-10,17-22,47-48H,11-16,23-43H2,1H3,(H,55,61)(H,56,62)(H,57,64)(H,58,65)(H,59,63)(H,60,66)/t47-,48-/m0/s1.

What are the key properties of benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate has a molecular weight of 1053.26 g/mol, XLogP of 5.09, 43 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 89391531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).