(3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C38H54N4O6 — CID 24778015

IUPAC(3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCCCCC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C38H54N4O6/c1-6-7-10-19-29-24-34(43)39-30(20-25(2)3)35(44)41-32(22-27-15-11-8-12-16-27)37(46)40-31(21-26(4)5)36(45)42-33(38(47)48-29)23-28-17-13-9-14-18-28/h8-9,11-18,25-26,29-33H,6-7,10,19-24H2,1-5H3,(H,39,43)(H,40,46)(H,41,44)(H,42,45)/t29-,30+,31+,32-,33+/m1/s1
InChIKeyCMHSFIOSEWDMHG-CYEGLCQHSA-N
MW662.87 g/mol
LogP4.40
Rot. Bonds12

About (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 24778015) has the molecular formula C38H54N4O6 and a molecular weight of 662.87 g/mol. Its IUPAC name is (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID24778015
Molecular FormulaC38H54N4O6
Molecular Weight662.87 g/mol
Exact Mass662.40
IUPAC Name(3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCCCCC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C38H54N4O6/c1-6-7-10-19-29-24-34(43)39-30(20-25(2)3)35(44)41-32(22-27-15-11-8-12-16-27)37(46)40-31(21-26(4)5)36(45)42-33(38(47)48-29)23-28-17-13-9-14-18-28/h8-9,11-18,25-26,29-33H,6-7,10,19-24H2,1-5H3,(H,39,43)(H,40,46)(H,41,44)(H,42,45)/t29-,30+,31+,32-,33+/m1/s1
InChIKeyCMHSFIOSEWDMHG-CYEGLCQHSA-N
XLogP4.40
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.87
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 24778015) is (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CCCCC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is CMHSFIOSEWDMHG-CYEGLCQHSA-N. The full InChI is InChI=1S/C38H54N4O6/c1-6-7-10-19-29-24-34(43)39-30(20-25(2)3)35(44)41-32(22-27-15-11-8-12-16-27)37(46)40-31(21-26(4)5)36(45)42-33(38(47)48-29)23-28-17-13-9-14-18-28/h8-9,11-18,25-26,29-33H,6-7,10,19-24H2,1-5H3,(H,39,43)(H,40,46)(H,41,44)(H,42,45)/t29-,30+,31+,32-,33+/m1/s1.
What are the key properties of (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 662.87 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 24778015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).