(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C33H46N6O7 — CID 162667573

About (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 162667573) has the molecular formula C33H46N6O7 and a molecular weight of 638.77 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 162667573
• Molecular Formula: C33H46N6O7
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.34
• IUPAC Name: (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C33H46N6O7/c1-20(2)16-25-30(43)39-28(19-40)33(46)38-27(18-22-11-13-23(41)14-12-22)32(45)37-26(17-21-8-4-3-5-9-21)31(44)35-24(29(42)36-25)10-6-7-15-34/h3-5,8-9,11-14,20,24-28,40-41H,6-7,10,15-19,34H2,1-2H3,(H,35,44)(H,36,42)(H,37,45)(H,38,46)(H,39,43)/t24-,25-,26-,27-,28-/m0/s1
• InChIKey: IGDZGWYGAJGNKV-XLIKFSOKSA-N
• XLogP: -0.22
• TPSA: 211.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 162667573) is (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

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

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

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

The InChIKey is IGDZGWYGAJGNKV-XLIKFSOKSA-N. The full InChI is InChI=1S/C33H46N6O7/c1-20(2)16-25-30(43)39-28(19-40)33(46)38-27(18-22-11-13-23(41)14-12-22)32(45)37-26(17-21-8-4-3-5-9-21)31(44)35-24(29(42)36-25)10-6-7-15-34/h3-5,8-9,11-14,20,24-28,40-41H,6-7,10,15-19,34H2,1-2H3,(H,35,44)(H,36,42)(H,37,45)(H,38,46)(H,39,43)/t24-,25-,26-,27-,28-/m0/s1.

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

(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 638.77 g/mol, XLogP of -0.22, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 162667573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).