(3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone

C36H50N4O6 — CID 160765375

IUPAC(3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC1=O
InChIInChI=1S/C36H50N4O6/c1-23(2)32-30(41)15-11-12-16-31(42)37-29(22-25-13-9-8-10-14-25)35(45)40(7)24(3)33(43)38-28(34(44)39-32)21-26-17-19-27(20-18-26)46-36(4,5)6/h8-10,13-14,17-20,23-24,28-29,32H,11-12,15-16,21-22H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t24-,28-,29-,32-/m0/s1
InChIKeyRYPRRIHMLMGXOX-LTYDCPJSSA-N
MW634.82 g/mol
LogP3.75
Rot. Bonds6

About (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone

(3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone (PubChem CID 160765375) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone.

Molecular Properties

Compound Name(3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone
PubChem CID160765375
Molecular FormulaC36H50N4O6
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Name(3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC1=O
InChIInChI=1S/C36H50N4O6/c1-23(2)32-30(41)15-11-12-16-31(42)37-29(22-25-13-9-8-10-14-25)35(45)40(7)24(3)33(43)38-28(34(44)39-32)21-26-17-19-27(20-18-26)46-36(4,5)6/h8-10,13-14,17-20,23-24,28-29,32H,11-12,15-16,21-22H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t24-,28-,29-,32-/m0/s1
InChIKeyRYPRRIHMLMGXOX-LTYDCPJSSA-N
XLogP3.75
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.82
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone with MolForge

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Related Compounds

(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone
CID 134957975
(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone
CID 134958891
trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135105869
(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10350241
(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone
CID 53390607
(2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096050
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135092709
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-27-(3-aminopropyl)-3,21-dibenzyl-9,10-dimethyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 72700968
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
CID 134150696

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone?
The IUPAC name of (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone (CID 160765375) is (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone.
What is the SMILES notation for (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone?
The canonical SMILES for (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC1=O.
What is the InChIKey of (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone?
The InChIKey is RYPRRIHMLMGXOX-LTYDCPJSSA-N. The full InChI is InChI=1S/C36H50N4O6/c1-23(2)32-30(41)15-11-12-16-31(42)37-29(22-25-13-9-8-10-14-25)35(45)40(7)24(3)33(43)38-28(34(44)39-32)21-26-17-19-27(20-18-26)46-36(4,5)6/h8-10,13-14,17-20,23-24,28-29,32H,11-12,15-16,21-22H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t24-,28-,29-,32-/m0/s1.
What are the key properties of (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone?
(3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone has a molecular weight of 634.82 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,17S)-9-benzyl-6,7-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-17-propan-2-yl-1,4,7,10-tetrazacycloheptadecane-2,5,8,11,16-pentone is sourced from PubChem (CID 160765375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).