2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid

C47H69N9O8 — CID 168812730

IUPAC2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)c(c2)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC1=O
InChIInChI=1S/C47H69N9O8/c1-9-28(4)39-45(63)50-29(5)40(46(64)54-47(6,7)8)56-20-10-11-37(56)44(62)49-26-32-24-31(14-17-34(32)30-12-15-33(16-13-30)55-21-18-48-19-22-55)41(59)51-35(23-27(2)3)42(60)52-36(25-38(57)58)43(61)53-39/h12-17,24,27-29,35-37,39-40,48H,9-11,18-23,25-26H2,1-8H3,(H,49,62)(H,50,63)(H,51,59)(H,52,60)(H,53,61)(H,54,64)(H,57,58)/t28-,29-,35-,36-,37-,39-,40-/m0/s1
InChIKeySGWVKPGFAWKWGU-VAZNWKRPSA-N
MW888.12 g/mol
LogP2.28
Rot. Bonds9

About 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid

2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid (PubChem CID 168812730) has the molecular formula C47H69N9O8 and a molecular weight of 888.12 g/mol. Its IUPAC name is 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid
PubChem CID168812730
Molecular FormulaC47H69N9O8
Molecular Weight888.12 g/mol
Exact Mass887.53
IUPAC Name2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)c(c2)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC1=O
InChIInChI=1S/C47H69N9O8/c1-9-28(4)39-45(63)50-29(5)40(46(64)54-47(6,7)8)56-20-10-11-37(56)44(62)49-26-32-24-31(14-17-34(32)30-12-15-33(16-13-30)55-21-18-48-19-22-55)41(59)51-35(23-27(2)3)42(60)52-36(25-38(57)58)43(61)53-39/h12-17,24,27-29,35-37,39-40,48H,9-11,18-23,25-26H2,1-8H3,(H,49,62)(H,50,63)(H,51,59)(H,52,60)(H,53,61)(H,54,64)(H,57,58)/t28-,29-,35-,36-,37-,39-,40-/m0/s1
InChIKeySGWVKPGFAWKWGU-VAZNWKRPSA-N
XLogP2.28
TPSA230.41 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.12
LogP ≤ 52.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid with MolForge

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Related Compounds

2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid
CID 155302152
2-[(2R,3S,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 148959210
2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 148959211
2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid
CID 158580778
(2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
CID 127049372
(2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide
CID 161175534
2-[(2S,3S,6S,9S,12S,15S,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 147366523
2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid
CID 138461580
2-[(5S,6S,9S,12S,15S)-4-butyl-9-[(1R)-1-hydroxyethyl]-6-methyl-15-(2-methylpropyl)-5-(2-methylpropylcarbamoyl)-3,8,11,14,17,20-hexaoxo-2,4,7,10,13,16,19-heptazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-12-yl]acetic acid;2-[(2S,3S,6S,9S,12S,18S,21S,24S)-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3,18-dimethyl-12-(2-methylpropyl)-2-(2-methylpropylcarbamoyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-9-yl]acetic acid
CID 157373464
2-[(3S,6S,9S,12S,15S,18R)-15-benzyl-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10190174
2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
CID 10144539
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid?
The IUPAC name of 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid (CID 168812730) is 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid.
What is the SMILES notation for 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid?
The canonical SMILES for 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)c(c2)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC1=O.
What is the InChIKey of 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid?
The InChIKey is SGWVKPGFAWKWGU-VAZNWKRPSA-N. The full InChI is InChI=1S/C47H69N9O8/c1-9-28(4)39-45(63)50-29(5)40(46(64)54-47(6,7)8)56-20-10-11-37(56)44(62)49-26-32-24-31(14-17-34(32)30-12-15-33(16-13-30)55-21-18-48-19-22-55)41(59)51-35(23-27(2)3)42(60)52-36(25-38(57)58)43(61)53-39/h12-17,24,27-29,35-37,39-40,48H,9-11,18-23,25-26H2,1-8H3,(H,49,62)(H,50,63)(H,51,59)(H,52,60)(H,53,61)(H,54,64)(H,57,58)/t28-,29-,35-,36-,37-,39-,40-/m0/s1.
What are the key properties of 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid?
2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid has a molecular weight of 888.12 g/mol, XLogP of 2.28, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid is sourced from PubChem (CID 168812730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).