(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

C40H46N6O7 — CID 135101750

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cc3ccccc3o2)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C40H46N6O7/c1-24(2)35-38(50)41-25(3)36(48)43-31(28-16-10-7-11-17-28)22-46(40(52)33-21-29-18-12-13-19-32(29)53-33)23-34(47)42-30(20-27-14-8-6-9-15-27)39(51)45(5)26(4)37(49)44-35/h6-19,21,24-26,30-31,35H,20,22-23H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t25-,26-,30-,31-,35+/m0/s1
InChIKeyHFTHYDMHIHYKTF-VJFZVHNRSA-N
MW722.84 g/mol
LogP2.97
Rot. Bonds5

About (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

(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 (PubChem CID 135101750) has the molecular formula C40H46N6O7 and a molecular weight of 722.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135101750
Molecular FormulaC40H46N6O7
Molecular Weight722.84 g/mol
Exact Mass722.34
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cc3ccccc3o2)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C40H46N6O7/c1-24(2)35-38(50)41-25(3)36(48)43-31(28-16-10-7-11-17-28)22-46(40(52)33-21-29-18-12-13-19-32(29)53-33)23-34(47)42-30(20-27-14-8-6-9-15-27)39(51)45(5)26(4)37(49)44-35/h6-19,21,24-26,30-31,35H,20,22-23H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t25-,26-,30-,31-,35+/m0/s1
InChIKeyHFTHYDMHIHYKTF-VJFZVHNRSA-N
XLogP2.97
TPSA170.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.84
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 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)-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
(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
(4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-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 135112635
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(quinoline-3-carbonyl)-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 135101385
(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,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
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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 135103685
(3R,6S,9S,12R)-16-[2-(benzotriazol-2-yl)acetyl]-3-benzyl-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131938055

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cc3ccccc3o2)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is HFTHYDMHIHYKTF-VJFZVHNRSA-N. The full InChI is InChI=1S/C40H46N6O7/c1-24(2)35-38(50)41-25(3)36(48)43-31(28-16-10-7-11-17-28)22-46(40(52)33-21-29-18-12-13-19-32(29)53-33)23-34(47)42-30(20-27-14-8-6-9-15-27)39(51)45(5)26(4)37(49)44-35/h6-19,21,24-26,30-31,35H,20,22-23H2,1-5H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t25-,26-,30-,31-,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 722.84 g/mol, XLogP of 2.97, 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)-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 is sourced from PubChem (CID 135101750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).