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

C32H50N4O6 — CID 122203643

IUPAC(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-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](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChIInChI=1S/C32H50N4O6/c1-7-8-10-15-24-19-28(37)34-26(18-23-13-11-9-12-14-23)31(40)35-25(16-20(2)3)30(39)33-22(6)29(38)36-27(17-21(4)5)32(41)42-24/h9,11-14,20-22,24-27H,7-8,10,15-19H2,1-6H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t22-,24-,25-,26+,27+/m1/s1
InChIKeyHDDHDDSDLAXXTL-MATSHLKWSA-N
MW586.77 g/mol
LogP3.18
Rot. Bonds10

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

(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 122203643) has the molecular formula C32H50N4O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID122203643
Molecular FormulaC32H50N4O6
Molecular Weight586.77 g/mol
Exact Mass586.37
IUPAC Name(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-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](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChIInChI=1S/C32H50N4O6/c1-7-8-10-15-24-19-28(37)34-26(18-23-13-11-9-12-14-23)31(40)35-25(16-20(2)3)30(39)33-22(6)29(38)36-27(17-21(4)5)32(41)42-24/h9,11-14,20-22,24-27H,7-8,10,15-19H2,1-6H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t22-,24-,25-,26+,27+/m1/s1
InChIKeyHDDHDDSDLAXXTL-MATSHLKWSA-N
XLogP3.18
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.77
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 122203643) is (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-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,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-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](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1.
What is the InChIKey of (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is HDDHDDSDLAXXTL-MATSHLKWSA-N. The full InChI is InChI=1S/C32H50N4O6/c1-7-8-10-15-24-19-28(37)34-26(18-23-13-11-9-12-14-23)31(40)35-25(16-20(2)3)30(39)33-22(6)29(38)36-27(17-21(4)5)32(41)42-24/h9,11-14,20-22,24-27H,7-8,10,15-19H2,1-6H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t22-,24-,25-,26+,27+/m1/s1.
What are the key properties of (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 586.77 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 122203643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).