(3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C35H47N7O4 — CID 131929272

IUPAC(3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCc1cc(C)c(CN2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C2)c(-n2cccn2)c1
InChIInChI=1S/C35H47N7O4/c1-23(2)17-30-35(46)40(6)26(5)33(44)39-29(20-27-11-8-7-9-12-27)34(45)36-14-16-41(22-32(43)38-30)21-28-25(4)18-24(3)19-31(28)42-15-10-13-37-42/h7-13,15,18-19,23,26,29-30H,14,16-17,20-22H2,1-6H3,(H,36,45)(H,38,43)(H,39,44)/t26-,29-,30-/m0/s1
InChIKeyBYWDOJMBVQJHQY-NSGJQZOKSA-N
MW629.81 g/mol
LogP2.53
Rot. Bonds7

About (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 131929272) has the molecular formula C35H47N7O4 and a molecular weight of 629.81 g/mol. Its IUPAC name is (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID131929272
Molecular FormulaC35H47N7O4
Molecular Weight629.81 g/mol
Exact Mass629.37
IUPAC Name(3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCc1cc(C)c(CN2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C2)c(-n2cccn2)c1
InChIInChI=1S/C35H47N7O4/c1-23(2)17-30-35(46)40(6)26(5)33(44)39-29(20-27-11-8-7-9-12-27)34(45)36-14-16-41(22-32(43)38-30)21-28-25(4)18-24(3)19-31(28)42-15-10-13-37-42/h7-13,15,18-19,23,26,29-30H,14,16-17,20-22H2,1-6H3,(H,36,45)(H,38,43)(H,39,44)/t26-,29-,30-/m0/s1
InChIKeyBYWDOJMBVQJHQY-NSGJQZOKSA-N
XLogP2.53
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.81
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131906370
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-(1-methylpiperidine-4-carbonyl)-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131919608
(3S,6S,9S)-3-benzyl-6,7-dimethyl-9-(2-methylpropyl)-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131910452
(3S,6S,9S)-3-benzyl-13-[(3-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131889572
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135088825
(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone
CID 102293976
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135104504
(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131918188
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-(pyridine-3-carbonyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135107492
(3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135102383
4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 131897926
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135103152

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 131929272) is (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is Cc1cc(C)c(CN2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C2)c(-n2cccn2)c1.
What is the InChIKey of (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is BYWDOJMBVQJHQY-NSGJQZOKSA-N. The full InChI is InChI=1S/C35H47N7O4/c1-23(2)17-30-35(46)40(6)26(5)33(44)39-29(20-27-11-8-7-9-12-27)34(45)36-14-16-41(22-32(43)38-30)21-28-25(4)18-24(3)19-31(28)42-15-10-13-37-42/h7-13,15,18-19,23,26,29-30H,14,16-17,20-22H2,1-6H3,(H,36,45)(H,38,43)(H,39,44)/t26-,29-,30-/m0/s1.
What are the key properties of (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 629.81 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 131929272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).