benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

C44H58N6O7 — CID 24777044

About benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (PubChem CID 24777044) has the molecular formula C44H58N6O7 and a molecular weight of 782.98 g/mol. Its IUPAC name is benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
• PubChem CID: 24777044
• Molecular Formula: C44H58N6O7
• Molecular Weight: 782.98 g/mol
• Exact Mass: 782.44
• IUPAC Name: benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C44H58N6O7/c1-29(2)25-35-40(52)46-34(23-15-16-24-45-44(56)57-28-33-21-13-8-14-22-33)39(51)49-38(30(3)4)43(55)50(5)37(27-32-19-11-7-12-20-32)42(54)48-36(41(53)47-35)26-31-17-9-6-10-18-31/h6-14,17-22,29-30,34-38H,15-16,23-28H2,1-5H3,(H,45,56)(H,46,52)(H,47,53)(H,48,54)(H,49,51)/t34-,35-,36-,37+,38-/m0/s1
• InChIKey: XGKZLLVAAQZXGR-AKHKZFQHSA-N
• XLogP: 4.05
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.98
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
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 benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (CID 24777044) is benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O.

What is the InChIKey of benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The InChIKey is XGKZLLVAAQZXGR-AKHKZFQHSA-N. The full InChI is InChI=1S/C44H58N6O7/c1-29(2)25-35-40(52)46-34(23-15-16-24-45-44(56)57-28-33-21-13-8-14-22-33)39(51)49-38(30(3)4)43(55)50(5)37(27-32-19-11-7-12-20-32)42(54)48-36(41(53)47-35)26-31-17-9-6-10-18-31/h6-14,17-22,29-30,34-38H,15-16,23-28H2,1-5H3,(H,45,56)(H,46,52)(H,47,53)(H,48,54)(H,49,51)/t34-,35-,36-,37+,38-/m0/s1.

What are the key properties of benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate has a molecular weight of 782.98 g/mol, XLogP of 4.05, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is sourced from PubChem (CID 24777044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).