2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid

C52H73N13O19 — CID 89116422

IUPAC2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid
SMILESCC(C)C[C@H]1NCC(=O)NCC(N)C(=O)NNC(Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CO)C(=O)N[C@@H](CO)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)C1=O
InChIInChI=1S/C52H73N13O19/c1-24(2)14-30-43(75)44(76)42(25(3)4)63-49(81)32(17-38(54)69)58-51(83)36(22-66)62-52(84)37(23-67)61-48(80)34(19-41(73)74)60-47(79)33(18-40(71)72)59-46(78)31(15-26-8-6-5-7-9-26)57-50(82)35(16-27-10-12-28(68)13-11-27)64-65-45(77)29(53)20-56-39(70)21-55-30/h5-13,24-25,29-37,42,55,64,66-68H,14-23,53H2,1-4H3,(H2,54,69)(H,56,70)(H,57,82)(H,58,83)(H,59,78)(H,60,79)(H,61,80)(H,62,84)(H,63,81)(H,65,77)(H,71,72)(H,73,74)/t29?,30-,31+,32?,33?,34+,35?,36+,37?,42+/m1/s1
InChIKeyJQGUCYOHZFSVEI-IUESIDEGSA-N
MW1184.23 g/mol
LogP-7.37
Rot. Bonds15

About 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid

2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid (PubChem CID 89116422) has the molecular formula C52H73N13O19 and a molecular weight of 1184.23 g/mol. Its IUPAC name is 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid
PubChem CID89116422
Molecular FormulaC52H73N13O19
Molecular Weight1184.23 g/mol
Exact Mass1183.51
IUPAC Name2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid
SMILESCC(C)C[C@H]1NCC(=O)NCC(N)C(=O)NNC(Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CO)C(=O)N[C@@H](CO)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)C1=O
InChIInChI=1S/C52H73N13O19/c1-24(2)14-30-43(75)44(76)42(25(3)4)63-49(81)32(17-38(54)69)58-51(83)36(22-66)62-52(84)37(23-67)61-48(80)34(19-41(73)74)60-47(79)33(18-40(71)72)59-46(78)31(15-26-8-6-5-7-9-26)57-50(82)35(16-27-10-12-28(68)13-11-27)64-65-45(77)29(53)20-56-39(70)21-55-30/h5-13,24-25,29-37,42,55,64,66-68H,14-23,53H2,1-4H3,(H2,54,69)(H,56,70)(H,57,82)(H,58,83)(H,59,78)(H,60,79)(H,61,80)(H,62,84)(H,63,81)(H,65,77)(H,71,72)(H,73,74)/t29?,30-,31+,32?,33?,34+,35?,36+,37?,42+/m1/s1
InChIKeyJQGUCYOHZFSVEI-IUESIDEGSA-N
XLogP-7.37
TPSA524.50 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.23
LogP ≤ 5-7.37
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid with MolForge

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Related Compounds

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CID 102159748
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-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid
CID 121369980
2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide
CID 46901629
(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,8S,14S,17S,20S)-8,20-bis(2-amino-2-oxoethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetamide
CID 102453945
2-[(3S,6S,9S,12S,15S,18S,21S)-6-benzyl-9-(hydroxymethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetamide
CID 101289731
2-[(3S,6S,9S,15S,18S,21S)-3,15-bis(2-amino-2-oxoethyl)-6,21-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]acetamide
CID 71714250
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
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
(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
CID 177445405
2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid?
The IUPAC name of 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid (CID 89116422) is 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid.
What is the SMILES notation for 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid?
The canonical SMILES for 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid is CC(C)C[C@H]1NCC(=O)NCC(N)C(=O)NNC(Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CO)C(=O)N[C@@H](CO)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)C1=O.
What is the InChIKey of 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid?
The InChIKey is JQGUCYOHZFSVEI-IUESIDEGSA-N. The full InChI is InChI=1S/C52H73N13O19/c1-24(2)14-30-43(75)44(76)42(25(3)4)63-49(81)32(17-38(54)69)58-51(83)36(22-66)62-52(84)37(23-67)61-48(80)34(19-41(73)74)60-47(79)33(18-40(71)72)59-46(78)31(15-26-8-6-5-7-9-26)57-50(82)35(16-27-10-12-28(68)13-11-27)64-65-45(77)29(53)20-56-39(70)21-55-30/h5-13,24-25,29-37,42,55,64,66-68H,14-23,53H2,1-4H3,(H2,54,69)(H,56,70)(H,57,82)(H,58,83)(H,59,78)(H,60,79)(H,61,80)(H,62,84)(H,63,81)(H,65,77)(H,71,72)(H,73,74)/t29?,30-,31+,32?,33?,34+,35?,36+,37?,42+/m1/s1.
What are the key properties of 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid?
2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid has a molecular weight of 1184.23 g/mol, XLogP of -7.37, 15 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,12S,18S,24S,27R)-33-amino-21-(2-amino-2-oxoethyl)-6-benzyl-12-(carboxymethyl)-15,18-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-4,7,10,13,16,19,22,25,26,30,34-undecaoxo-24-propan-2-yl-1,2,5,8,11,14,17,20,23,28,31-undecazacyclotetratriacont-9-yl]acetic acid is sourced from PubChem (CID 89116422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).