(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

C29H40N6O6 — CID 135120024

IUPAC(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
SMILESCc1noc(C)c1C(=O)N1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
InChIInChI=1S/C29H40N6O6/c1-17(2)25-29(40)34(6)16-23(36)31-22(15-21-11-8-7-9-12-21)27(38)30-13-10-14-35(19(4)26(37)32-25)28(39)24-18(3)33-41-20(24)5/h7-9,11-12,17,19,22,25H,10,13-16H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)/t19-,22+,25+/m1/s1
InChIKeyUYGIXIFHLLGSBN-WPWBMXPQSA-N
MW568.68 g/mol
LogP0.97
Rot. Bonds4

About (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (PubChem CID 135120024) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
PubChem CID135120024
Molecular FormulaC29H40N6O6
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Name(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
SMILESCc1noc(C)c1C(=O)N1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
InChIInChI=1S/C29H40N6O6/c1-17(2)25-29(40)34(6)16-23(36)31-22(15-21-11-8-7-9-12-21)27(38)30-13-10-14-35(19(4)26(37)32-25)28(39)24-18(3)33-41-20(24)5/h7-9,11-12,17,19,22,25H,10,13-16H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)/t19-,22+,25+/m1/s1
InChIKeyUYGIXIFHLLGSBN-WPWBMXPQSA-N
XLogP0.97
TPSA153.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135118448
(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-[3-(2-methylpyrazol-3-yl)propanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135101577
(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135087974
(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135103446
(1R,4R,10S,14S)-4-benzyl-16-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569274
cis-(2S,5R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099513
(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137334721
(4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
CID 138809062
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620657
(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,6R,9S,12S,18R)-12-benzyl-3,9,10-trimethyl-16-(5-methyl-1,2-oxazole-3-carbonyl)-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135102643
(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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (CID 135120024) is (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is Cc1noc(C)c1C(=O)N1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C.
What is the InChIKey of (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
The InChIKey is UYGIXIFHLLGSBN-WPWBMXPQSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-17(2)25-29(40)34(6)16-23(36)31-22(15-21-11-8-7-9-12-21)27(38)30-13-10-14-35(19(4)26(37)32-25)28(39)24-18(3)33-41-20(24)5/h7-9,11-12,17,19,22,25H,10,13-16H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)/t19-,22+,25+/m1/s1.
What are the key properties of (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?
(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone has a molecular weight of 568.68 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135120024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).