3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid

C40H63N11O14S — CID 11147402

IUPAC3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
SMILESCSCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C40H63N11O14S/c1-19(2)31-38(63)47-24(17-28(42)54)39(64)50-14-5-7-25(50)36(61)43-18-29(55)44-21(9-11-27(41)53)33(58)45-22(10-12-30(56)57)34(59)46-23(13-16-66-4)35(60)49-32(20(3)52)40(65)51-15-6-8-26(51)37(62)48-31/h19-26,31-32,52H,5-18H2,1-4H3,(H2,41,53)(H2,42,54)(H,43,61)(H,44,55)(H,45,58)(H,46,59)(H,47,63)(H,48,62)(H,49,60)(H,56,57)/t20-,21+,22+,23+,24+,25+,26+,31+,32+/m1/s1
InChIKeyLTEOHENZBBPHTM-ZJYIGLBHSA-N
MW954.07 g/mol
LogP-5.20
Rot. Bonds13

About 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid (PubChem CID 11147402) has the molecular formula C40H63N11O14S and a molecular weight of 954.07 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
PubChem CID11147402
Molecular FormulaC40H63N11O14S
Molecular Weight954.07 g/mol
Exact Mass953.43
IUPAC Name3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
SMILESCSCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C40H63N11O14S/c1-19(2)31-38(63)47-24(17-28(42)54)39(64)50-14-5-7-25(50)36(61)43-18-29(55)44-21(9-11-27(41)53)33(58)45-22(10-12-30(56)57)34(59)46-23(13-16-66-4)35(60)49-32(20(3)52)40(65)51-15-6-8-26(51)37(62)48-31/h19-26,31-32,52H,5-18H2,1-4H3,(H2,41,53)(H2,42,54)(H,43,61)(H,44,55)(H,45,58)(H,46,59)(H,47,63)(H,48,62)(H,49,60)(H,56,57)/t20-,21+,22+,23+,24+,25+,26+,31+,32+/m1/s1
InChIKeyLTEOHENZBBPHTM-ZJYIGLBHSA-N
XLogP-5.20
TPSA388.03 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.07
LogP ≤ 5-5.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid with MolForge

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Related Compounds

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CID 163065289
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CID 90489002
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CID 131955142
(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
3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide
CID 21458225
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
(3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 23655167
3-[(3S,9S,12S,18S)-9-(3-amino-3-oxopropyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazabicyclo[16.3.0]henicosan-3-yl]propanoic acid
CID 167684221
(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
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-[(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
3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid
CID 163117581

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid?
The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid (CID 11147402) is 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid is CSCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid?
The InChIKey is LTEOHENZBBPHTM-ZJYIGLBHSA-N. The full InChI is InChI=1S/C40H63N11O14S/c1-19(2)31-38(63)47-24(17-28(42)54)39(64)50-14-5-7-25(50)36(61)43-18-29(55)44-21(9-11-27(41)53)33(58)45-22(10-12-30(56)57)34(59)46-23(13-16-66-4)35(60)49-32(20(3)52)40(65)51-15-6-8-26(51)37(62)48-31/h19-26,31-32,52H,5-18H2,1-4H3,(H2,41,53)(H2,42,54)(H,43,61)(H,44,55)(H,45,58)(H,46,59)(H,47,63)(H,48,62)(H,49,60)(H,56,57)/t20-,21+,22+,23+,24+,25+,26+,31+,32+/m1/s1.
What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid?
3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid has a molecular weight of 954.07 g/mol, XLogP of -5.20, 13 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid is sourced from PubChem (CID 11147402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).