2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C28H33N5O10 — CID 11250382

IUPAC2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESC[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C28H33N5O10/c1-14(34)24-28(43)32-21(12-23(38)39)27(42)31-20(11-16-4-8-18(36)9-5-16)26(41)30-19(25(40)29-13-22(37)33-24)10-15-2-6-17(35)7-3-15/h2-9,14,19-21,24,34-36H,10-13H2,1H3,(H,29,40)(H,30,41)(H,31,42)(H,32,43)(H,33,37)(H,38,39)/t14-,19+,20+,21+,24+/m1/s1
InChIKeyVIJRVAFGTLHSKU-VTZKQWNRSA-N
MW599.60 g/mol
LogP-2.19
Rot. Bonds7

About 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 11250382) has the molecular formula C28H33N5O10 and a molecular weight of 599.60 g/mol. Its IUPAC name is 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID11250382
Molecular FormulaC28H33N5O10
Molecular Weight599.60 g/mol
Exact Mass599.22
IUPAC Name2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESC[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C28H33N5O10/c1-14(34)24-28(43)32-21(12-23(38)39)27(42)31-20(11-16-4-8-18(36)9-5-16)26(41)30-19(25(40)29-13-22(37)33-24)10-15-2-6-17(35)7-3-15/h2-9,14,19-21,24,34-36H,10-13H2,1H3,(H,29,40)(H,30,41)(H,31,42)(H,32,43)(H,33,37)(H,38,39)/t14-,19+,20+,21+,24+/m1/s1
InChIKeyVIJRVAFGTLHSKU-VTZKQWNRSA-N
XLogP-2.19
TPSA243.49 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 5-2.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid with MolForge

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Related Compounds

2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
(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
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511
3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-benzyl-17,20-bis(2-carboxyethyl)-14-(carboxymethyl)-23-[(1R)-1-hydroxyethyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
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2-[(3S,9S,15S,21S,24S,30R)-21-(4-aminobutyl)-33-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3,12-bis[(1R)-1-hydroxyethyl]-9,15-bis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31-decaoxo-27,30-bis(sulfanylmethyl)-1-thia-2,5,8,11,14,17,20,23,26,29,32-undecazacyclotritriacont-24-yl]acetic acid
CID 177440265
2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 129274056
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid
CID 155558529
15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 73108759
(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 11250382) is 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The InChIKey is VIJRVAFGTLHSKU-VTZKQWNRSA-N. The full InChI is InChI=1S/C28H33N5O10/c1-14(34)24-28(43)32-21(12-23(38)39)27(42)31-20(11-16-4-8-18(36)9-5-16)26(41)30-19(25(40)29-13-22(37)33-24)10-15-2-6-17(35)7-3-15/h2-9,14,19-21,24,34-36H,10-13H2,1H3,(H,29,40)(H,30,41)(H,31,42)(H,32,43)(H,33,37)(H,38,39)/t14-,19+,20+,21+,24+/m1/s1.
What are the key properties of 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 599.60 g/mol, XLogP of -2.19, 7 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 11250382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).