2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide

C31H41N7O8 — CID 162649332

About 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide

2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide (PubChem CID 162649332) has the molecular formula C31H41N7O8 and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
• PubChem CID: 162649332
• Molecular Formula: C31H41N7O8
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.30
• IUPAC Name: 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
• SMILES: NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C31H41N7O8/c32-13-5-4-8-21-27(42)37-24(16-26(33)41)30(45)38-25(17-39)31(46)36-23(15-19-9-11-20(40)12-10-19)29(44)35-22(28(43)34-21)14-18-6-2-1-3-7-18/h1-3,6-7,9-12,21-25,39-40H,4-5,8,13-17,32H2,(H2,33,41)(H,34,43)(H,35,44)(H,36,46)(H,37,42)(H,38,45)/t21-,22+,23-,24-,25-/m0/s1
• InChIKey: ZPTHNDIZFBPILS-YCXOGWGTSA-N
• XLogP: -2.39
• TPSA: 255.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide?

The IUPAC name of 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide (CID 162649332) is 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide.

What is the SMILES notation for 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide?

The canonical SMILES for 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide is NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide?

The InChIKey is ZPTHNDIZFBPILS-YCXOGWGTSA-N. The full InChI is InChI=1S/C31H41N7O8/c32-13-5-4-8-21-27(42)37-24(16-26(33)41)30(45)38-25(17-39)31(46)36-23(15-19-9-11-20(40)12-10-19)29(44)35-22(28(43)34-21)14-18-6-2-1-3-7-18/h1-3,6-7,9-12,21-25,39-40H,4-5,8,13-17,32H2,(H2,33,41)(H,34,43)(H,35,44)(H,36,46)(H,37,42)(H,38,45)/t21-,22+,23-,24-,25-/m0/s1.

What are the key properties of 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide?

2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide has a molecular weight of 639.71 g/mol, XLogP of -2.39, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide is sourced from PubChem (CID 162649332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).