3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid

C48H68N10O14S6 — CID 165110836

IUPAC3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid
SMILESCC1CSSCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)C3CSSCC(N[C@@H]([C@@H](C)O)C(=O)NCC1=O)C(=O)C(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC2CSSCC1NCN3C1=O
InChIInChI=1S/C48H68N10O14S6/c1-23-16-73-74-17-28-32-18-75-77-20-34-48(72)58(22-51-34)36(45(69)55-29(10-11-39(63)64)43(67)56-30(42(28)66)13-26-6-8-27(60)9-7-26)21-78-76-19-33(54-40(25(3)59)46(70)50-15-37(23)61)41(65)24(2)52-44(68)35-5-4-12-57(35)47(71)31(53-32)14-38(49)62/h6-9,23-25,28-36,40,51,53-54,59-60H,4-5,10-22H2,1-3H3,(H2,49,62)(H,50,70)(H,52,68)(H,55,69)(H,56,67)(H,63,64)/t23?,24?,25-,28?,29+,30+,31+,32?,33?,34?,35+,36?,40+/m1/s1
InChIKeyZXLPHESOCISBIG-LLSNBFMNSA-N
MW1201.53 g/mol
LogP-1.44
Rot. Bonds8

About 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid

3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid (PubChem CID 165110836) has the molecular formula C48H68N10O14S6 and a molecular weight of 1201.53 g/mol. Its IUPAC name is 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid.

Molecular Properties

Compound Name3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid
PubChem CID165110836
Molecular FormulaC48H68N10O14S6
Molecular Weight1201.53 g/mol
Exact Mass1200.32
IUPAC Name3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid
SMILESCC1CSSCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)C3CSSCC(N[C@@H]([C@@H](C)O)C(=O)NCC1=O)C(=O)C(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC2CSSCC1NCN3C1=O
InChIInChI=1S/C48H68N10O14S6/c1-23-16-73-74-17-28-32-18-75-77-20-34-48(72)58(22-51-34)36(45(69)55-29(10-11-39(63)64)43(67)56-30(42(28)66)13-26-6-8-27(60)9-7-26)21-78-76-19-33(54-40(25(3)59)46(70)50-15-37(23)61)41(65)24(2)52-44(68)35-5-4-12-57(35)47(71)31(53-32)14-38(49)62/h6-9,23-25,28-36,40,51,53-54,59-60H,4-5,10-22H2,1-3H3,(H2,49,62)(H,50,70)(H,52,68)(H,55,69)(H,56,67)(H,63,64)/t23?,24?,25-,28?,29+,30+,31+,32?,33?,34?,35+,36?,40+/m1/s1
InChIKeyZXLPHESOCISBIG-LLSNBFMNSA-N
XLogP-1.44
TPSA365.17 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.53
LogP ≤ 5-1.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid with MolForge

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Related Compounds

3-[(6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-3,32-dimethyl-19-methylidene-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41-hexathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.4.06,10.014,27]dotetracontan-22-yl]propanoic acid
CID 131979515
ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoate
CID 165045618
3-[(3S,6S,12S,22S,25S,37S)-12-(2-amino-2-oxoethyl)-37-[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-32-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,23,26,33,36-heptaoxo-16,17,29,30,40,41,42-heptathia-4,10,13,21,24,35,38-heptazatetracyclo[18.18.5.06,10.014,27]tritetracontan-22-yl]propanoic acid
CID 165103770
3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid
CID 131979511
3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid
CID 131979519
(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
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
3-[(3S,6S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-12-methyl-3-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]propanoic acid
CID 134826276
(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane
CID 169442933
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
(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
3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-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]dopentacontan-27-yl]propanoic acid
CID 167093238

Frequently Asked Questions

What is the IUPAC name of 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid?
The IUPAC name of 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid (CID 165110836) is 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid.
What is the SMILES notation for 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid?
The canonical SMILES for 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid is CC1CSSCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)C3CSSCC(N[C@@H]([C@@H](C)O)C(=O)NCC1=O)C(=O)C(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC2CSSCC1NCN3C1=O.
What is the InChIKey of 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid?
The InChIKey is ZXLPHESOCISBIG-LLSNBFMNSA-N. The full InChI is InChI=1S/C48H68N10O14S6/c1-23-16-73-74-17-28-32-18-75-77-20-34-48(72)58(22-51-34)36(45(69)55-29(10-11-39(63)64)43(67)56-30(42(28)66)13-26-6-8-27(60)9-7-26)21-78-76-19-33(54-40(25(3)59)46(70)50-15-37(23)61)41(65)24(2)52-44(68)35-5-4-12-57(35)47(71)31(53-32)14-38(49)62/h6-9,23-25,28-36,40,51,53-54,59-60H,4-5,10-22H2,1-3H3,(H2,49,62)(H,50,70)(H,52,68)(H,55,69)(H,56,67)(H,63,64)/t23?,24?,25-,28?,29+,30+,31+,32?,33?,34?,35+,36?,40+/m1/s1.
What are the key properties of 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid?
3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid has a molecular weight of 1201.53 g/mol, XLogP of -1.44, 8 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(12S,18S,25S,37S,40S)-12-(2-amino-2-oxoethyl)-25-[(1R)-1-hydroxyethyl]-37-[(4-hydroxyphenyl)methyl]-21,30-dimethyl-13,19,22,26,29,36,39,42,47-nonaoxo-7,8,32,33,44,45-hexathia-2,4,11,14,20,24,27,38,41-nonazapentacyclo[21.19.4.12,5.010,35.014,18]heptatetracontan-40-yl]propanoic acid is sourced from PubChem (CID 165110836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).