methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate

C33H48N4O7 — CID 5327237

About methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate

methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate (PubChem CID 5327237) has the molecular formula C33H48N4O7 and a molecular weight of 612.77 g/mol. Its IUPAC name is methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate
• PubChem CID: 5327237
• Molecular Formula: C33H48N4O7
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.35
• IUPAC Name: methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate
• SMILES: COC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)OC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C33H48N4O7/c1-43-31(40)34-19-11-5-13-21-36-27(23-25-15-7-3-8-16-25)29(38)30(39)28(24-26-17-9-4-10-18-26)37(33(36)42)22-14-6-12-20-35-32(41)44-2/h3-4,7-10,15-18,27-30,38-39H,5-6,11-14,19-24H2,1-2H3,(H,34,40)(H,35,41)/t27-,28-,29+,30+/m1/s1
• InChIKey: YGCQZFGUBAXOFA-XAZDILKDSA-N
• XLogP: 3.72
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate?

The IUPAC name of methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate (CID 5327237) is methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate.

What is the SMILES notation for methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate?

The canonical SMILES for methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate is COC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)OC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1.

What is the InChIKey of methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate?

The InChIKey is YGCQZFGUBAXOFA-XAZDILKDSA-N. The full InChI is InChI=1S/C33H48N4O7/c1-43-31(40)34-19-11-5-13-21-36-27(23-25-15-7-3-8-16-25)29(38)30(39)28(24-26-17-9-4-10-18-26)37(33(36)42)22-14-6-12-20-35-32(41)44-2/h3-4,7-10,15-18,27-30,38-39H,5-6,11-14,19-24H2,1-2H3,(H,34,40)(H,35,41)/t27-,28-,29+,30+/m1/s1.

What are the key properties of methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate?

methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 3.72, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methoxycarbonylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]carbamate is sourced from PubChem (CID 5327237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).