(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

C38H44F2N6O6 — CID 135107268

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cccc(F)c2F)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C38H44F2N6O6/c1-22(2)33-36(50)41-23(3)34(48)43-30(26-15-10-7-11-16-26)20-46(37(51)27-17-12-18-28(39)32(27)40)21-31(47)42-29(19-25-13-8-6-9-14-25)38(52)45(5)24(4)35(49)44-33/h6-18,22-24,29-30,33H,19-21H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t23-,24-,29-,30-,33+/m0/s1
InChIKeyPCHJOPJZGABBSU-ZTKDPREJSA-N
MW718.80 g/mol
LogP2.50
Rot. Bonds5

About (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

(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 (PubChem CID 135107268) has the molecular formula C38H44F2N6O6 and a molecular weight of 718.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135107268
Molecular FormulaC38H44F2N6O6
Molecular Weight718.80 g/mol
Exact Mass718.33
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cccc(F)c2F)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C38H44F2N6O6/c1-22(2)33-36(50)41-23(3)34(48)43-30(26-15-10-7-11-16-26)20-46(37(51)27-17-12-18-28(39)32(27)40)21-31(47)42-29(19-25-13-8-6-9-14-25)38(52)45(5)24(4)35(49)44-33/h6-18,22-24,29-30,33H,19-21H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t23-,24-,29-,30-,33+/m0/s1
InChIKeyPCHJOPJZGABBSU-ZTKDPREJSA-N
XLogP2.50
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.80
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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-(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
(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,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
(3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
CID 122467690
(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
(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131895019
(14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-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 137345530
(4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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 135098905
(3R,6S,9S,12R)-3-benzyl-16-[2-(2,4-difluorophenyl)acetyl]-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131935706
(3S,9S,12S,15R)-9-benzyl-7-(2-benzylsulfonylbenzoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135102408

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cccc(F)c2F)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is PCHJOPJZGABBSU-ZTKDPREJSA-N. The full InChI is InChI=1S/C38H44F2N6O6/c1-22(2)33-36(50)41-23(3)34(48)43-30(26-15-10-7-11-16-26)20-46(37(51)27-17-12-18-28(39)32(27)40)21-31(47)42-29(19-25-13-8-6-9-14-25)38(52)45(5)24(4)35(49)44-33/h6-18,22-24,29-30,33H,19-21H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t23-,24-,29-,30-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 718.80 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135107268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).