N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide

C29H36N4O7S — CID 155514434

IUPACN-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide
SMILESCC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC1=O
InChIInChI=1S/C29H36N4O7S/c1-20(34)31-25-19-41-29(38)24(17-22-10-6-3-7-11-22)33-28(37)23(16-21-8-4-2-5-9-21)32-26(35)18-40-15-14-39-13-12-30-27(25)36/h2-11,23-25H,12-19H2,1H3,(H,30,36)(H,31,34)(H,32,35)(H,33,37)/t23-,24-,25-/m0/s1
InChIKeyFURMRVYSDXEGDV-SDHOMARFSA-N
MW584.70 g/mol
LogP0.37
Rot. Bonds5

About N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide

N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide (PubChem CID 155514434) has the molecular formula C29H36N4O7S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide.

Molecular Properties

Compound NameN-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide
PubChem CID155514434
Molecular FormulaC29H36N4O7S
Molecular Weight584.70 g/mol
Exact Mass584.23
IUPAC NameN-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide
SMILESCC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC1=O
InChIInChI=1S/C29H36N4O7S/c1-20(34)31-25-19-41-29(38)24(17-22-10-6-3-7-11-22)33-28(37)23(16-21-8-4-2-5-9-21)32-26(35)18-40-15-14-39-13-12-30-27(25)36/h2-11,23-25H,12-19H2,1H3,(H,30,36)(H,31,34)(H,32,35)(H,33,37)/t23-,24-,25-/m0/s1
InChIKeyFURMRVYSDXEGDV-SDHOMARFSA-N
XLogP0.37
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide?
The IUPAC name of N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide (CID 155514434) is N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide.
What is the SMILES notation for N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide?
The canonical SMILES for N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide is CC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC1=O.
What is the InChIKey of N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide?
The InChIKey is FURMRVYSDXEGDV-SDHOMARFSA-N. The full InChI is InChI=1S/C29H36N4O7S/c1-20(34)31-25-19-41-29(38)24(17-22-10-6-3-7-11-22)33-28(37)23(16-21-8-4-2-5-9-21)32-26(35)18-40-15-14-39-13-12-30-27(25)36/h2-11,23-25H,12-19H2,1H3,(H,30,36)(H,31,34)(H,32,35)(H,33,37)/t23-,24-,25-/m0/s1.
What are the key properties of N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide?
N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide has a molecular weight of 584.70 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,11S,15R)-8,11-dibenzyl-6,9,12,16-tetraoxo-1,4-dioxa-13-thia-7,10,17-triazacyclononadec-15-yl]acetamide is sourced from PubChem (CID 155514434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).