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

C36H50N4O6 — CID 24778016

IUPAC(3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCCC[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/C36H50N4O6/c1-6-13-27-22-32(41)37-28(18-23(2)3)33(42)39-30(20-25-14-9-7-10-15-25)35(44)38-29(19-24(4)5)34(43)40-31(36(45)46-27)21-26-16-11-8-12-17-26/h7-12,14-17,23-24,27-31H,6,13,18-22H2,1-5H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)/t27-,28+,29+,30-,31+/m1/s1
InChIKeyNATXEXVBDCHDQS-NBCLCUQJSA-N
MW634.82 g/mol
LogP3.62
Rot. Bonds10

About (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-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-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 24778016) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-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-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID24778016
Molecular FormulaC36H50N4O6
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Name(3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCCC[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/C36H50N4O6/c1-6-13-27-22-32(41)37-28(18-23(2)3)33(42)39-30(20-25-14-9-7-10-15-25)35(44)38-29(19-24(4)5)34(43)40-31(36(45)46-27)21-26-16-11-8-12-17-26/h7-12,14-17,23-24,27-31H,6,13,18-22H2,1-5H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)/t27-,28+,29+,30-,31+/m1/s1
InChIKeyNATXEXVBDCHDQS-NBCLCUQJSA-N
XLogP3.62
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.82
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-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,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-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-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 24778016) is (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-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-propyl-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-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CCC[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-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is NATXEXVBDCHDQS-NBCLCUQJSA-N. The full InChI is InChI=1S/C36H50N4O6/c1-6-13-27-22-32(41)37-28(18-23(2)3)33(42)39-30(20-25-14-9-7-10-15-25)35(44)38-29(19-24(4)5)34(43)40-31(36(45)46-27)21-26-16-11-8-12-17-26/h7-12,14-17,23-24,27-31H,6,13,18-22H2,1-5H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)/t27-,28+,29+,30-,31+/m1/s1.
What are the key properties of (3S,6S,9R,12S,16R)-3,9-dibenzyl-6,12-bis(2-methylpropyl)-16-propyl-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-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 634.82 g/mol, XLogP of 3.62, 10 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-propyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 24778016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).