15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

C34H53N7O8 — CID 73108759

IUPAC15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCCC(C)C1NC(=O)C(C(C)O)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C34H53N7O8/c1-8-20(6)28-33(48)37-23(14-18(2)3)30(45)35-16-25(43)39-27(19(4)5)32(47)38-24(15-22-12-10-9-11-13-22)31(46)36-17-26(44)40-29(21(7)42)34(49)41-28/h9-13,18-21,23-24,27-29,42H,8,14-17H2,1-7H3,(H,35,45)(H,36,46)(H,37,48)(H,38,47)(H,39,43)(H,40,44)(H,41,49)
InChIKeyCHVOPJINMUGQNR-UHFFFAOYSA-N
MW687.84 g/mol
LogP-0.97
Rot. Bonds8

About 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 73108759) has the molecular formula C34H53N7O8 and a molecular weight of 687.84 g/mol. Its IUPAC name is 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
PubChem CID73108759
Molecular FormulaC34H53N7O8
Molecular Weight687.84 g/mol
Exact Mass687.40
IUPAC Name15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCCC(C)C1NC(=O)C(C(C)O)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C34H53N7O8/c1-8-20(6)28-33(48)37-23(14-18(2)3)30(45)35-16-25(43)39-27(19(4)5)32(47)38-24(15-22-12-10-9-11-13-22)31(46)36-17-26(44)40-29(21(7)42)34(49)41-28/h9-13,18-21,23-24,27-29,42H,8,14-17H2,1-7H3,(H,35,45)(H,36,46)(H,37,48)(H,38,47)(H,39,43)(H,40,44)(H,41,49)
InChIKeyCHVOPJINMUGQNR-UHFFFAOYSA-N
XLogP-0.97
TPSA223.93 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 5-0.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone with MolForge

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Related Compounds

15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S)-33-benzyl-21-[(2S)-butan-2-yl]-12,27-bis[(1R)-1-hydroxyethyl]-3,6,9,18,30-pentakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 177381679
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-benzyl-17,20-bis(2-carboxyethyl)-14-(carboxymethyl)-23-[(1R)-1-hydroxyethyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 177376395
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866

Frequently Asked Questions

What is the IUPAC name of 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 73108759) is 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is CCC(C)C1NC(=O)C(C(C)O)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(C)C)NC1=O.
What is the InChIKey of 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The InChIKey is CHVOPJINMUGQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N7O8/c1-8-20(6)28-33(48)37-23(14-18(2)3)30(45)35-16-25(43)39-27(19(4)5)32(47)38-24(15-22-12-10-9-11-13-22)31(46)36-17-26(44)40-29(21(7)42)34(49)41-28/h9-13,18-21,23-24,27-29,42H,8,14-17H2,1-7H3,(H,35,45)(H,36,46)(H,37,48)(H,38,47)(H,39,43)(H,40,44)(H,41,49).
What are the key properties of 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 687.84 g/mol, XLogP of -0.97, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 73108759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).