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

C53H72N12O20S3 — CID 177440265

IUPAC2-[(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
SMILESC[C@@H](O)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NSC(=C2C(=O)OC(C)(C)OC2=O)NC(=O)[C@H](CS)NC(=O)C(CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C53H72N12O20S3/c1-24(66)40-49(81)60-31(17-26-8-12-28(68)13-9-26)42(74)55-20-36(70)57-30(7-5-6-16-54)43(75)59-33(19-38(72)73)44(76)61-34(22-86)46(78)62-35(23-87)47(79)64-50(39-51(82)84-53(3,4)85-52(39)83)88-65-41(25(2)67)48(80)56-21-37(71)58-32(45(77)63-40)18-27-10-14-29(69)15-11-27/h8-15,24-25,30-35,40-41,65-69,86-87H,5-7,16-23,54H2,1-4H3,(H,55,74)(H,56,80)(H,57,70)(H,58,71)(H,59,75)(H,60,81)(H,61,76)(H,62,78)(H,63,77)(H,64,79)(H,72,73)/t24-,25-,30+,31+,32+,33+,34?,35+,40?,41+/m1/s1
InChIKeyZORZFXMKUVJLSL-LIBYJOGQSA-N
MW1293.42 g/mol
LogP-5.48
Rot. Bonds14

About 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

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 (PubChem CID 177440265) has the molecular formula C53H72N12O20S3 and a molecular weight of 1293.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID177440265
Molecular FormulaC53H72N12O20S3
Molecular Weight1293.42 g/mol
Exact Mass1292.41
IUPAC Name2-[(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
SMILESC[C@@H](O)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NSC(=C2C(=O)OC(C)(C)OC2=O)NC(=O)[C@H](CS)NC(=O)C(CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C53H72N12O20S3/c1-24(66)40-49(81)60-31(17-26-8-12-28(68)13-9-26)42(74)55-20-36(70)57-30(7-5-6-16-54)43(75)59-33(19-38(72)73)44(76)61-34(22-86)46(78)62-35(23-87)47(79)64-50(39-51(82)84-53(3,4)85-52(39)83)88-65-41(25(2)67)48(80)56-21-37(71)58-32(45(77)63-40)18-27-10-14-29(69)15-11-27/h8-15,24-25,30-35,40-41,65-69,86-87H,5-7,16-23,54H2,1-4H3,(H,55,74)(H,56,80)(H,57,70)(H,58,71)(H,59,75)(H,60,81)(H,61,76)(H,62,78)(H,63,77)(H,64,79)(H,72,73)/t24-,25-,30+,31+,32+,33+,34?,35+,40?,41+/m1/s1
InChIKeyZORZFXMKUVJLSL-LIBYJOGQSA-N
XLogP-5.48
TPSA499.87 Ų
H-Bond Donors19
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.42
LogP ≤ 5-5.48
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 11377535
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
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)-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
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
(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
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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
CID 177376395
3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid
CID 46831370

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](O)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NSC(=C2C(=O)OC(C)(C)OC2=O)NC(=O)[C@H](CS)NC(=O)C(CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of 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?
The InChIKey is ZORZFXMKUVJLSL-LIBYJOGQSA-N. The full InChI is InChI=1S/C53H72N12O20S3/c1-24(66)40-49(81)60-31(17-26-8-12-28(68)13-9-26)42(74)55-20-36(70)57-30(7-5-6-16-54)43(75)59-33(19-38(72)73)44(76)61-34(22-86)46(78)62-35(23-87)47(79)64-50(39-51(82)84-53(3,4)85-52(39)83)88-65-41(25(2)67)48(80)56-21-37(71)58-32(45(77)63-40)18-27-10-14-29(69)15-11-27/h8-15,24-25,30-35,40-41,65-69,86-87H,5-7,16-23,54H2,1-4H3,(H,55,74)(H,56,80)(H,57,70)(H,58,71)(H,59,75)(H,60,81)(H,61,76)(H,62,78)(H,63,77)(H,64,79)(H,72,73)/t24-,25-,30+,31+,32+,33+,34?,35+,40?,41+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1293.42 g/mol, XLogP of -5.48, 14 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177440265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).