(3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione

C34H50N2O4 — CID 177494839

IUPAC(3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione
SMILESCCCCCCCC1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)CC(C(C)C)NC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C34H50N2O4/c1-5-6-7-8-15-20-32-28(21-26-16-11-9-12-17-26)34(39)35-29(25(2)3)24-36(4)30(31(37)23-33(38)40-32)22-27-18-13-10-14-19-27/h9-14,16-19,25,28-32,37H,5-8,15,20-24H2,1-4H3,(H,35,39)/t28-,29?,30-,31+,32?/m0/s1
InChIKeyDFQWAJDSIKAZKM-PMIHTBFISA-N
MW550.78 g/mol
LogP5.57
Rot. Bonds11

About (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione

(3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione (PubChem CID 177494839) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione.

Molecular Properties

Compound Name(3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione
PubChem CID177494839
Molecular FormulaC34H50N2O4
Molecular Weight550.78 g/mol
Exact Mass550.38
IUPAC Name(3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione
SMILESCCCCCCCC1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)CC(C(C)C)NC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C34H50N2O4/c1-5-6-7-8-15-20-32-28(21-26-16-11-9-12-17-26)34(39)35-29(25(2)3)24-36(4)30(31(37)23-33(38)40-32)22-27-18-13-10-14-19-27/h9-14,16-19,25,28-32,37H,5-8,15,20-24H2,1-4H3,(H,35,39)/t28-,29?,30-,31+,32?/m0/s1
InChIKeyDFQWAJDSIKAZKM-PMIHTBFISA-N
XLogP5.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione?
The IUPAC name of (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione (CID 177494839) is (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione.
What is the SMILES notation for (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione?
The canonical SMILES for (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione is CCCCCCCC1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)CC(C(C)C)NC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione?
The InChIKey is DFQWAJDSIKAZKM-PMIHTBFISA-N. The full InChI is InChI=1S/C34H50N2O4/c1-5-6-7-8-15-20-32-28(21-26-16-11-9-12-17-26)34(39)35-29(25(2)3)24-36(4)30(31(37)23-33(38)40-32)22-27-18-13-10-14-19-27/h9-14,16-19,25,28-32,37H,5-8,15,20-24H2,1-4H3,(H,35,39)/t28-,29?,30-,31+,32?/m0/s1.
What are the key properties of (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione?
(3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione has a molecular weight of 550.78 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione is sourced from PubChem (CID 177494839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).