(2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

C32H48N6O8S — CID 135106095

IUPAC(2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(S(=O)(=O)c3c(C)noc3C)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C32H48N6O8S/c1-20(2)18-26-31(41)35-27(19-24-11-13-25(45-7)14-12-24)32(42)37(6)22(4)30(40)33-15-9-17-38(16-8-10-28(39)34-26)47(43,44)29-21(3)36-46-23(29)5/h11-14,20,22,26-27H,8-10,15-19H2,1-7H3,(H,33,40)(H,34,39)(H,35,41)/t22-,26+,27-/m0/s1
InChIKeyCZJBCLMPVNYLJG-FDJWOJMMSA-N
MW676.84 g/mol
LogP1.70
Rot. Bonds7

About (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

(2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (PubChem CID 135106095) has the molecular formula C32H48N6O8S and a molecular weight of 676.84 g/mol. Its IUPAC name is (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.

Molecular Properties

Compound Name(2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
PubChem CID135106095
Molecular FormulaC32H48N6O8S
Molecular Weight676.84 g/mol
Exact Mass676.33
IUPAC Name(2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(S(=O)(=O)c3c(C)noc3C)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C32H48N6O8S/c1-20(2)18-26-31(41)35-27(19-24-11-13-25(45-7)14-12-24)32(42)37(6)22(4)30(40)33-15-9-17-38(16-8-10-28(39)34-26)47(43,44)29-21(3)36-46-23(29)5/h11-14,20,22,26-27H,8-10,15-19H2,1-7H3,(H,33,40)(H,34,39)(H,35,41)/t22-,26+,27-/m0/s1
InChIKeyCZJBCLMPVNYLJG-FDJWOJMMSA-N
XLogP1.70
TPSA180.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.84
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone with MolForge

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Related Compounds

(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
(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
(2R,5S,8S)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-14-(oxane-4-carbonyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135095878
(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135103524
trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099328
cis-(2S,5R)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135100879
trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088117
trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088543
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,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
trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107287
trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107866

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The IUPAC name of (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (CID 135106095) is (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.
What is the SMILES notation for (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The canonical SMILES for (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(S(=O)(=O)c3c(C)noc3C)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.
What is the InChIKey of (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The InChIKey is CZJBCLMPVNYLJG-FDJWOJMMSA-N. The full InChI is InChI=1S/C32H48N6O8S/c1-20(2)18-26-31(41)35-27(19-24-11-13-25(45-7)14-12-24)32(42)37(6)22(4)30(40)33-15-9-17-38(16-8-10-28(39)34-26)47(43,44)29-21(3)36-46-23(29)5/h11-14,20,22,26-27H,8-10,15-19H2,1-7H3,(H,33,40)(H,34,39)(H,35,41)/t22-,26+,27-/m0/s1.
What are the key properties of (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
(2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone has a molecular weight of 676.84 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is sourced from PubChem (CID 135106095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).