(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

C36H45N7O7 — CID 135102643

IUPAC(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
SMILESCc1cc(C(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](c3ccccc3)C2)no1
InChIInChI=1S/C36H45N7O7/c1-21(2)31-34(47)37-23(4)32(45)39-29(26-15-11-8-12-16-26)19-43(36(49)28-17-22(3)50-41-28)20-30(44)38-27(18-25-13-9-7-10-14-25)35(48)42(6)24(5)33(46)40-31/h7-17,21,23-24,27,29,31H,18-20H2,1-6H3,(H,37,47)(H,38,44)(H,39,45)(H,40,46)/t23-,24-,27-,29-,31+/m0/s1
InChIKeyGKECVAFZHKNQTQ-SYCKIMCQSA-N
MW687.80 g/mol
LogP1.52
Rot. Bonds5

About (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

(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 (PubChem CID 135102643) has the molecular formula C36H45N7O7 and a molecular weight of 687.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135102643
Molecular FormulaC36H45N7O7
Molecular Weight687.80 g/mol
Exact Mass687.34
IUPAC Name(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
SMILESCc1cc(C(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](c3ccccc3)C2)no1
InChIInChI=1S/C36H45N7O7/c1-21(2)31-34(47)37-23(4)32(45)39-29(26-15-11-8-12-16-26)19-43(36(49)28-17-22(3)50-41-28)20-30(44)38-27(18-25-13-9-7-10-14-25)35(48)42(6)24(5)33(46)40-31/h7-17,21,23-24,27,29,31H,18-20H2,1-6H3,(H,37,47)(H,38,44)(H,39,45)(H,40,46)/t23-,24-,27-,29-,31+/m0/s1
InChIKeyGKECVAFZHKNQTQ-SYCKIMCQSA-N
XLogP1.52
TPSA183.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.80
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3S,6R,9S,12S,18R)-16-(1-benzofuran-2-carbonyl)-12-benzyl-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135101750
(3S,6R,9S,12S,18R)-12-benzyl-16-(2,3-difluorobenzoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135107268
(3S,6R,9S,12S,18R)-12-benzyl-16-(2,3-dihydro-1-benzofuran-5-carbonyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135105455
(3S,6R,9S,12S,18R)-12-benzyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135116210
(4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 162630655
(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
(4S,7S,10R,19S)-19-benzyl-15-(2,5-dimethylfuran-3-carbonyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135115408
(3S,6S,9S,12R,18R)-18-benzyl-3,12-dimethyl-16-(1-methylimidazole-4-carbonyl)-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135110308
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135089714
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(pyrazine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135101698
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](c3ccccc3)C2)no1.
What is the InChIKey of (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?
The InChIKey is GKECVAFZHKNQTQ-SYCKIMCQSA-N. The full InChI is InChI=1S/C36H45N7O7/c1-21(2)31-34(47)37-23(4)32(45)39-29(26-15-11-8-12-16-26)19-43(36(49)28-17-22(3)50-41-28)20-30(44)38-27(18-25-13-9-7-10-14-25)35(48)42(6)24(5)33(46)40-31/h7-17,21,23-24,27,29,31H,18-20H2,1-6H3,(H,37,47)(H,38,44)(H,39,45)(H,40,46)/t23-,24-,27-,29-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 687.80 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135102643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).