(3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C35H53N7O8S — CID 21457975

IUPAC(3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C35H53N7O8S/c1-6-21(4)30-34(49)39-25(17-22-9-11-23(43)12-10-22)32(47)40-26(16-20(2)3)35(50)42-14-7-8-27(42)33(48)37-18-28(44)38-24(13-15-51-5)31(46)36-19-29(45)41-30/h9-12,20-21,24-27,30,43H,6-8,13-19H2,1-5H3,(H,36,46)(H,37,48)(H,38,44)(H,39,49)(H,40,47)(H,41,45)/t21-,24+,25+,26+,27-,30-/m0/s1
InChIKeyJVEZKZLOJHVRIK-AEPRTDGJSA-N
MW731.92 g/mol
LogP-0.04
Rot. Bonds9

About (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 21457975) has the molecular formula C35H53N7O8S and a molecular weight of 731.92 g/mol. Its IUPAC name is (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
PubChem CID21457975
Molecular FormulaC35H53N7O8S
Molecular Weight731.92 g/mol
Exact Mass731.37
IUPAC Name(3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C35H53N7O8S/c1-6-21(4)30-34(49)39-25(17-22-9-11-23(43)12-10-22)32(47)40-26(16-20(2)3)35(50)42-14-7-8-27(42)33(48)37-18-28(44)38-24(13-15-51-5)31(46)36-19-29(45)41-30/h9-12,20-21,24-27,30,43H,6-8,13-19H2,1-5H3,(H,36,46)(H,37,48)(H,38,44)(H,39,49)(H,40,47)(H,41,45)/t21-,24+,25+,26+,27-,30-/m0/s1
InChIKeyJVEZKZLOJHVRIK-AEPRTDGJSA-N
XLogP-0.04
TPSA215.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone with MolForge

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Related Compounds

3-[(3S,9S,12S,21S,24S)-18-[(2R)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
CID 163046833
(3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 23655167
(3S,6S,9S,12S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 11239323
18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 163107808
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
(3S,6S,9S,12S,15S,18S,27S)-12-(hydroxymethyl)-3,6,9-tris[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 15427683
(6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163105268
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
(3S,9S,12S,15S,18S,21R,24S,27S,30S)-24,27-dibenzyl-9,18-bis[(2S)-butan-2-yl]-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 163095840
(3S,9S,12S,15S,21S,27S,30S,33S,36R,39S)-33-benzyl-9,36-di(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-30-propan-2-yl-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 141291160
(3S,9R,12S,15S,21S,27R,30R,33R,36S)-33-benzyl-36-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-9,30-di(propan-2-yl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 102352520
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 21457975) is (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The InChIKey is JVEZKZLOJHVRIK-AEPRTDGJSA-N. The full InChI is InChI=1S/C35H53N7O8S/c1-6-21(4)30-34(49)39-25(17-22-9-11-23(43)12-10-22)32(47)40-26(16-20(2)3)35(50)42-14-7-8-27(42)33(48)37-18-28(44)38-24(13-15-51-5)31(46)36-19-29(45)41-30/h9-12,20-21,24-27,30,43H,6-8,13-19H2,1-5H3,(H,36,46)(H,37,48)(H,38,44)(H,39,49)(H,40,47)(H,41,45)/t21-,24+,25+,26+,27-,30-/m0/s1.
What are the key properties of (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
(3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 731.92 g/mol, XLogP of -0.04, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,15R,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 21457975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).