N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide

C29H35N7O6 — CID 146116297

IUPACN-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide
SMILESO=C1CN(CCNC(=O)c2ccccc2)C(=O)COCCOCCNC(=O)[C@@H](Cc2cn(Cc3ccccc3)nn2)N1
InChIInChI=1S/C29H35N7O6/c37-26-20-35(13-11-30-28(39)23-9-5-2-6-10-23)27(38)21-42-16-15-41-14-12-31-29(40)25(32-26)17-24-19-36(34-33-24)18-22-7-3-1-4-8-22/h1-10,19,25H,11-18,20-21H2,(H,30,39)(H,31,40)(H,32,37)/t25-/m1/s1
InChIKeyVZKBHRJHTYOIGP-RUZDIDTESA-N
MW577.64 g/mol
LogP-0.22
Rot. Bonds8

About N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide

N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide (PubChem CID 146116297) has the molecular formula C29H35N7O6 and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide
PubChem CID146116297
Molecular FormulaC29H35N7O6
Molecular Weight577.64 g/mol
Exact Mass577.26
IUPAC NameN-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide
SMILESO=C1CN(CCNC(=O)c2ccccc2)C(=O)COCCOCCNC(=O)[C@@H](Cc2cn(Cc3ccccc3)nn2)N1
InChIInChI=1S/C29H35N7O6/c37-26-20-35(13-11-30-28(39)23-9-5-2-6-10-23)27(38)21-42-16-15-41-14-12-31-29(40)25(32-26)17-24-19-36(34-33-24)18-22-7-3-1-4-8-22/h1-10,19,25H,11-18,20-21H2,(H,30,39)(H,31,40)(H,32,37)/t25-/m1/s1
InChIKeyVZKBHRJHTYOIGP-RUZDIDTESA-N
XLogP-0.22
TPSA156.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide with MolForge

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Related Compounds

(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione
CID 154813206
N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116708
(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
CID 154813670
3-benzyl-18-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116709
N-[2-[(15R,17R)-17-(dimethylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]benzamide
CID 154813272
18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116717
N-[2-[(15S,16R)-16-[(3-methoxyphenyl)methylamino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116422
(1R,8R,11S)-12-benzoyl-8-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]spiro[2,6,9,12-tetrazabicyclo[9.2.1]tetradecane-4,4'-oxane]-3,7,10-trione
CID 154813763
(1R,5R,12S)-5-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813668
N-[2-(3-oxomorpholin-4-yl)ethyl]pyridine-3-carboxamide
CID 110722595
N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)triazole-4-carboxamide
CID 42526690

Frequently Asked Questions

What is the IUPAC name of N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide?
The IUPAC name of N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide (CID 146116297) is N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide is O=C1CN(CCNC(=O)c2ccccc2)C(=O)COCCOCCNC(=O)[C@@H](Cc2cn(Cc3ccccc3)nn2)N1.
What is the InChIKey of N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide?
The InChIKey is VZKBHRJHTYOIGP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35N7O6/c37-26-20-35(13-11-30-28(39)23-9-5-2-6-10-23)27(38)21-42-16-15-41-14-12-31-29(40)25(32-26)17-24-19-36(34-33-24)18-22-7-3-1-4-8-22/h1-10,19,25H,11-18,20-21H2,(H,30,39)(H,31,40)(H,32,37)/t25-/m1/s1.
What are the key properties of N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide?
N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide has a molecular weight of 577.64 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide is sourced from PubChem (CID 146116297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).