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

C40H62N6O10 — CID 147366523

IUPAC2-[(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O
InChIInChI=1S/C40H62N6O10/c1-21(2)16-27-31(49)19-25(20-32(50)51)35(52)44-33(23(5)47)38(55)42-28(17-22(3)4)34(39(56)45-40(6,7)8)46-15-9-10-30(46)37(54)43-29(36(53)41-27)18-24-11-13-26(48)14-12-24/h11-14,21-23,25,27-30,33-34,47-48H,9-10,15-20H2,1-8H3,(H,41,53)(H,42,55)(H,43,54)(H,44,52)(H,45,56)(H,50,51)/t23-,25+,27+,28+,29+,30+,33+,34+/m1/s1
InChIKeyDIGWJOKXVNNLCJ-OUPKQAJRSA-N
MW786.97 g/mol
LogP1.16
Rot. Bonds10

About 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

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 (PubChem CID 147366523) has the molecular formula C40H62N6O10 and a molecular weight of 786.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID147366523
Molecular FormulaC40H62N6O10
Molecular Weight786.97 g/mol
Exact Mass786.45
IUPAC Name2-[(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O
InChIInChI=1S/C40H62N6O10/c1-21(2)16-27-31(49)19-25(20-32(50)51)35(52)44-33(23(5)47)38(55)42-28(17-22(3)4)34(39(56)45-40(6,7)8)46-15-9-10-30(46)37(54)43-29(36(53)41-27)18-24-11-13-26(48)14-12-24/h11-14,21-23,25,27-30,33-34,47-48H,9-10,15-20H2,1-8H3,(H,41,53)(H,42,55)(H,43,54)(H,44,52)(H,45,56)(H,50,51)/t23-,25+,27+,28+,29+,30+,33+,34+/m1/s1
InChIKeyDIGWJOKXVNNLCJ-OUPKQAJRSA-N
XLogP1.16
TPSA243.57 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 51.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,7,13-trimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
CID 127049373
2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 159718383
(6S,9S,12R,15S,18S)-N-tert-butyl-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-methyl-5,8,11,14,17-pentaoxo-3-(phenylsulfanylmethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
CID 121351469
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-[(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
(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
CID 162990170
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)CC1=O.
What is the InChIKey of 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?
The InChIKey is DIGWJOKXVNNLCJ-OUPKQAJRSA-N. The full InChI is InChI=1S/C40H62N6O10/c1-21(2)16-27-31(49)19-25(20-32(50)51)35(52)44-33(23(5)47)38(55)42-28(17-22(3)4)34(39(56)45-40(6,7)8)46-15-9-10-30(46)37(54)43-29(36(53)41-27)18-24-11-13-26(48)14-12-24/h11-14,21-23,25,27-30,33-34,47-48H,9-10,15-20H2,1-8H3,(H,41,53)(H,42,55)(H,43,54)(H,44,52)(H,45,56)(H,50,51)/t23-,25+,27+,28+,29+,30+,33+,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 786.97 g/mol, XLogP of 1.16, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147366523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).