(3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C36H52N6O5 — CID 25018522

About (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 25018522) has the molecular formula C36H52N6O5 and a molecular weight of 648.85 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 25018522
• Molecular Formula: C36H52N6O5
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.40
• IUPAC Name: (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-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](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C36H52N6O5/c1-23(2)20-28-34(45)41-31(24(3)4)36(47)42(5)30(22-26-16-10-7-11-17-26)35(46)40-29(21-25-14-8-6-9-15-25)33(44)38-27(32(43)39-28)18-12-13-19-37/h6-11,14-17,23-24,27-31H,12-13,18-22,37H2,1-5H3,(H,38,44)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30+,31-/m0/s1
• InChIKey: IDQYVLRHCPLUQT-OFEGBEERSA-N
• XLogP: 2.08
• TPSA: 162.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 25018522) is (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-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](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

The InChIKey is IDQYVLRHCPLUQT-OFEGBEERSA-N. The full InChI is InChI=1S/C36H52N6O5/c1-23(2)20-28-34(45)41-31(24(3)4)36(47)42(5)30(22-26-16-10-7-11-17-26)35(46)40-29(21-25-14-8-6-9-15-25)33(44)38-27(32(43)39-28)18-12-13-19-37/h6-11,14-17,23-24,27-31H,12-13,18-22,37H2,1-5H3,(H,38,44)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30+,31-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?

(3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 648.85 g/mol, XLogP of 2.08, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R)-9-(4-aminobutyl)-12,15-dibenzyl-1-methyl-6-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 25018522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).