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

C40H60N8O11 — CID 163046833

IUPAC3-[(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
SMILESCC[C@@H](C)C1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O
InChIInChI=1S/C40H60N8O11/c1-7-23(6)34-38(57)42-20-31(51)46-33(22(4)5)39(58)45-27(18-24-10-12-25(49)13-11-24)35(54)41-19-30(50)43-28(17-21(2)3)40(59)48-16-8-9-29(48)37(56)44-26(36(55)47-34)14-15-32(52)53/h10-13,21-23,26-29,33-34,49H,7-9,14-20H2,1-6H3,(H,41,54)(H,42,57)(H,43,50)(H,44,56)(H,45,58)(H,46,51)(H,47,55)(H,52,53)/t23-,26+,27+,28+,29+,33+,34?/m1/s1
InChIKeySSIHLNZUUQPOFJ-HFGNOSNESA-N
MW828.96 g/mol
LogP-0.79
Rot. Bonds10

About 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

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 (PubChem CID 163046833) has the molecular formula C40H60N8O11 and a molecular weight of 828.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163046833
Molecular FormulaC40H60N8O11
Molecular Weight828.96 g/mol
Exact Mass828.44
IUPAC Name3-[(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
SMILESCC[C@@H](C)C1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O
InChIInChI=1S/C40H60N8O11/c1-7-23(6)34-38(57)42-20-31(51)46-33(22(4)5)39(58)45-27(18-24-10-12-25(49)13-11-24)35(54)41-19-30(50)43-28(17-21(2)3)40(59)48-16-8-9-29(48)37(56)44-26(36(55)47-34)14-15-32(52)53/h10-13,21-23,26-29,33-34,49H,7-9,14-20H2,1-6H3,(H,41,54)(H,42,57)(H,43,50)(H,44,56)(H,45,58)(H,46,51)(H,47,55)(H,52,53)/t23-,26+,27+,28+,29+,33+,34?/m1/s1
InChIKeySSIHLNZUUQPOFJ-HFGNOSNESA-N
XLogP-0.79
TPSA281.54 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.96
LogP ≤ 5-0.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

3-[(3S,6S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-12-methyl-3-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]propanoic acid
CID 134826276
(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
(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,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,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
3-[(3R,9S,12S,15R,18S,21S,24S,27S,33R,36S,39S,42S,45S,48S,51S,57R,60S,63R,66S,69S,72S,75S,78R,81S,84S,87S,90S,93S,96S)-66,72,84-tris(4-aminobutyl)-87-(2-amino-2-oxoethyl)-21-benzyl-24,93-bis[(2S)-butan-2-yl]-36,42-bis[(1S)-1-hydroxyethyl]-12,60,69,90-tetrakis(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-45-methyl-48,51-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaoxo-18,39,75-tri(propan-2-yl)-3,15,33,57,63,78-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontazatricyclo[94.3.0.027,31]nonanonacontan-9-yl]propanoic acid
CID 44559665
(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
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
CID 71579954
(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
(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,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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)C1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O.
What is the InChIKey of 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?
The InChIKey is SSIHLNZUUQPOFJ-HFGNOSNESA-N. The full InChI is InChI=1S/C40H60N8O11/c1-7-23(6)34-38(57)42-20-31(51)46-33(22(4)5)39(58)45-27(18-24-10-12-25(49)13-11-24)35(54)41-19-30(50)43-28(17-21(2)3)40(59)48-16-8-9-29(48)37(56)44-26(36(55)47-34)14-15-32(52)53/h10-13,21-23,26-29,33-34,49H,7-9,14-20H2,1-6H3,(H,41,54)(H,42,57)(H,43,50)(H,44,56)(H,45,58)(H,46,51)(H,47,55)(H,52,53)/t23-,26+,27+,28+,29+,33+,34?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 828.96 g/mol, XLogP of -0.79, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163046833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).