(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid

C52H74N12O17S2 — CID 71461865

IUPAC(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid
SMILESCCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C52H74N12O17S2/c1-4-5-7-32-44(72)61-37(52(80)81)24-83-82-23-31(53)43(71)58-34(20-27-9-13-29(67)14-10-27)47(75)60-36(22-40(55)70)51(79)64-19-6-8-38(64)48(76)62-42(26(3)66)50(78)63-41(25(2)65)49(77)59-35(21-28-11-15-30(68)16-12-28)46(74)57-33(45(73)56-32)17-18-39(54)69/h9-16,25-26,31-38,41-42,65-68H,4-8,17-24,53H2,1-3H3,(H2,54,69)(H2,55,70)(H,56,73)(H,57,74)(H,58,71)(H,59,77)(H,60,75)(H,61,72)(H,62,76)(H,63,78)(H,80,81)/t25-,26-,31+,32+,33+,34+,35+,36+,37+,38+,41+,42+/m1/s1
InChIKeyAMCVQRRBVSKWMU-KWPITIOGSA-N
MW1203.36 g/mol
LogP-4.35
Rot. Bonds15

About (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid

(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid (PubChem CID 71461865) has the molecular formula C52H74N12O17S2 and a molecular weight of 1203.36 g/mol. Its IUPAC name is (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid
PubChem CID71461865
Molecular FormulaC52H74N12O17S2
Molecular Weight1203.36 g/mol
Exact Mass1202.47
IUPAC Name(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid
SMILESCCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C52H74N12O17S2/c1-4-5-7-32-44(72)61-37(52(80)81)24-83-82-23-31(53)43(71)58-34(20-27-9-13-29(67)14-10-27)47(75)60-36(22-40(55)70)51(79)64-19-6-8-38(64)48(76)62-42(26(3)66)50(78)63-41(25(2)65)49(77)59-35(21-28-11-15-30(68)16-12-28)46(74)57-33(45(73)56-32)17-18-39(54)69/h9-16,25-26,31-38,41-42,65-68H,4-8,17-24,53H2,1-3H3,(H2,54,69)(H2,55,70)(H,56,73)(H,57,74)(H,58,71)(H,59,77)(H,60,75)(H,61,72)(H,62,76)(H,63,78)(H,80,81)/t25-,26-,31+,32+,33+,34+,35+,36+,37+,38+,41+,42+/m1/s1
InChIKeyAMCVQRRBVSKWMU-KWPITIOGSA-N
XLogP-4.35
TPSA483.53 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.36
LogP ≤ 5-4.35
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid with MolForge

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Related Compounds

(3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid
CID 71460150
(3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid
CID 71452948
(3S,6R,11R,17S,20S,23S,26S,32S,35S)-6-amino-20-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-17-(2-carboxyethyl)-23-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-32-(2-methylsulfanylethyl)-2,5,13,16,19,22,25,28,31,34-decaoxo-8,9-dithia-1,4,12,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-11-carboxylic acid
CID 90489002
(2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 71458303
(4R,7S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
CID 177442628
3-[(3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-13-dodecyl-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid
CID 139586103
(2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid
CID 71452946
(2S)-2-[[(1R,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 170996924
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 71454705
(3S,9S,12S,20R,23S,26S)-15-amino-9-(4-aminobutyl)-23-[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-2,8,11,14,22,25-hexaoxo-17,18-dithia-1,7,10,13,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-20-carboxylic acid
CID 173467158
3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide
CID 10034408
4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid
CID 159063931

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid?
The IUPAC name of (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid (CID 71461865) is (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid.
What is the SMILES notation for (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid?
The canonical SMILES for (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid is CCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid?
The InChIKey is AMCVQRRBVSKWMU-KWPITIOGSA-N. The full InChI is InChI=1S/C52H74N12O17S2/c1-4-5-7-32-44(72)61-37(52(80)81)24-83-82-23-31(53)43(71)58-34(20-27-9-13-29(67)14-10-27)47(75)60-36(22-40(55)70)51(79)64-19-6-8-38(64)48(76)62-42(26(3)66)50(78)63-41(25(2)65)49(77)59-35(21-28-11-15-30(68)16-12-28)46(74)57-33(45(73)56-32)17-18-39(54)69/h9-16,25-26,31-38,41-42,65-68H,4-8,17-24,53H2,1-3H3,(H2,54,69)(H2,55,70)(H,56,73)(H,57,74)(H,58,71)(H,59,77)(H,60,75)(H,61,72)(H,62,76)(H,63,78)(H,80,81)/t25-,26-,31+,32+,33+,34+,35+,36+,37+,38+,41+,42+/m1/s1.
What are the key properties of (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid?
(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid has a molecular weight of 1203.36 g/mol, XLogP of -4.35, 15 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid is sourced from PubChem (CID 71461865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).