(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

C40H48N6O7 — CID 135105455

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc3c(c2)CCO3)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C40H48N6O7/c1-24(2)35-38(50)41-25(3)36(48)43-32(28-14-10-7-11-15-28)22-46(39(51)30-16-17-33-29(21-30)18-19-53-33)23-34(47)42-31(20-27-12-8-6-9-13-27)40(52)45(5)26(4)37(49)44-35/h6-17,21,24-26,31-32,35H,18-20,22-23H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t25-,26-,31-,32-,35+/m0/s1
InChIKeyIMQMPOFNXTUJTI-CLOQXCAZSA-N
MW724.86 g/mol
LogP2.15
Rot. Bonds5

About (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

(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 (PubChem CID 135105455) has the molecular formula C40H48N6O7 and a molecular weight of 724.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135105455
Molecular FormulaC40H48N6O7
Molecular Weight724.86 g/mol
Exact Mass724.36
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc3c(c2)CCO3)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C40H48N6O7/c1-24(2)35-38(50)41-25(3)36(48)43-32(28-14-10-7-11-15-28)22-46(39(51)30-16-17-33-29(21-30)18-19-53-33)23-34(47)42-31(20-27-12-8-6-9-13-27)40(52)45(5)26(4)37(49)44-35/h6-17,21,24-26,31-32,35H,18-20,22-23H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t25-,26-,31-,32-,35+/m0/s1
InChIKeyIMQMPOFNXTUJTI-CLOQXCAZSA-N
XLogP2.15
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.86
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 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-(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-(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,6S,9S,12R,18R)-18-benzyl-3,12-dimethyl-16-(1-methylbenzimidazole-5-carbonyl)-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135115578
N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 131930259
(4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138382793
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135115196
(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,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
(9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137335258
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-13-[(2R)-oxolane-2-carbonyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135116055

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc3c(c2)CCO3)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-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?
The InChIKey is IMQMPOFNXTUJTI-CLOQXCAZSA-N. The full InChI is InChI=1S/C40H48N6O7/c1-24(2)35-38(50)41-25(3)36(48)43-32(28-14-10-7-11-15-28)22-46(39(51)30-16-17-33-29(21-30)18-19-53-33)23-34(47)42-31(20-27-12-8-6-9-13-27)40(52)45(5)26(4)37(49)44-35/h6-17,21,24-26,31-32,35H,18-20,22-23H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t25-,26-,31-,32-,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 724.86 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135105455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).