(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

C36H55N7O8 — CID 163105268

IUPAC(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
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O
InChIInChI=1S/C36H55N7O8/c1-7-20(4)29-34(49)37-18-27(45)39-25(17-23-12-14-24(44)15-13-23)32(47)38-19-28(46)43-16-10-11-26(43)33(48)40-30(21(5)8-2)35(50)42-31(22(6)9-3)36(51)41-29/h12-15,20-22,25-26,29-31,44H,7-11,16-19H2,1-6H3,(H,37,49)(H,38,47)(H,39,45)(H,40,48)(H,41,51)(H,42,50)/t20-,21-,22+,25+,26+,29+,30+,31-/m1/s1
InChIKeyNSEYCUULGSQSEC-ZSYLHNCDSA-N
MW713.88 g/mol
LogP0.25
Rot. Bonds8

About (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

(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 (PubChem CID 163105268) has the molecular formula C36H55N7O8 and a molecular weight of 713.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163105268
Molecular FormulaC36H55N7O8
Molecular Weight713.88 g/mol
Exact Mass713.41
IUPAC Name(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
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O
InChIInChI=1S/C36H55N7O8/c1-7-20(4)29-34(49)37-18-27(45)39-25(17-23-12-14-24(44)15-13-23)32(47)38-19-28(46)43-16-10-11-26(43)33(48)40-30(21(5)8-2)35(50)42-31(22(6)9-3)36(51)41-29/h12-15,20-22,25-26,29-31,44H,7-11,16-19H2,1-6H3,(H,37,49)(H,38,47)(H,39,45)(H,40,48)(H,41,51)(H,42,50)/t20-,21-,22+,25+,26+,29+,30+,31-/m1/s1
InChIKeyNSEYCUULGSQSEC-ZSYLHNCDSA-N
XLogP0.25
TPSA215.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 50.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(6S,9S,12S,15S,18S)-15-benzyl-6-[(2S)-butan-2-yl]-12-[(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 44584357
(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
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
24-benzyl-15,27-di(butan-2-yl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
CID 162796516
(3S,9S,15S,24S,27S,30S)-24-benzyl-15-butan-2-yl-27-[(2S)-butan-2-yl]-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
CID 138392132
(3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 10724206
(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
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,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-butan-2-yl-12-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-6-methyl-21-(2-methylsulfinylethyl)-9-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 163004895
(3S,9S,12S,15S,18S,21S,24S,27R,30S)-24-benzyl-15,18-bis[(2S)-butan-2-yl]-27-[(4-hydroxyphenyl)methyl]-12,21-bis(2-methylpropyl)-9-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 10748616

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O.
What is the InChIKey of (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?
The InChIKey is NSEYCUULGSQSEC-ZSYLHNCDSA-N. The full InChI is InChI=1S/C36H55N7O8/c1-7-20(4)29-34(49)37-18-27(45)39-25(17-23-12-14-24(44)15-13-23)32(47)38-19-28(46)43-16-10-11-26(43)33(48)40-30(21(5)8-2)35(50)42-31(22(6)9-3)36(51)41-29/h12-15,20-22,25-26,29-31,44H,7-11,16-19H2,1-6H3,(H,37,49)(H,38,47)(H,39,45)(H,40,48)(H,41,51)(H,42,50)/t20-,21-,22+,25+,26+,29+,30+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 713.88 g/mol, XLogP of 0.25, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163105268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).