3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide

C98H125N19O33S3 — CID 158739768

IUPAC3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide
SMILESCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)n3c(=O)n(c(=O)n(c3=O)C(=O)CCSC[C@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCN)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O
InChIInChI=1S/C97H125N19O31S3.CO2/c1-9-61-87(138)109-66(43-79(129)130)91(142)108-63(36-52-16-11-10-12-17-52)88(139)107-64(37-53-22-24-59(117)25-23-53)89(140)110-67(44-80(131)132)92(143)112-81(97(5,6)7)71(120)40-57(82(100)133)46-148-33-29-75(124)114-94(145)115-76(125)30-34-149-47-58(41-69(118)49(2)101-73(122)45-113(8)74(123)28-32-98)86(137)103-50(3)83(134)106-65(42-72(99)121)90(141)105-62(26-27-78(127)128)70(119)39-56(38-55-20-15-19-54-18-13-14-21-60(54)55)85(136)102-51(4)84(135)111-68(93(144)104-61)48-150-35-31-77(126)116(95(114)146)96(115)147;2-1-3/h10-25,49-51,56-58,61-68,81,117H,9,26-48,98H2,1-8H3,(H2,99,121)(H2,100,133)(H,101,122)(H,102,136)(H,103,137)(H,104,144)(H,105,141)(H,106,134)(H,107,139)(H,108,142)(H,109,138)(H,110,140)(H,111,135)(H,112,143)(H,127,128)(H,129,130)(H,131,132);/t49-,50+,51+,56+,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-,81+;/m0./s1
InChIKeyIMDIGZQVFRAUEB-DLDGZOKLSA-N
MW2193.38 g/mol
LogP-4.47
Rot. Bonds25

About 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide

3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide (PubChem CID 158739768) has the molecular formula C98H125N19O33S3 and a molecular weight of 2193.38 g/mol. Its IUPAC name is 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide.

Molecular Properties

Compound Name3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide
PubChem CID158739768
Molecular FormulaC98H125N19O33S3
Molecular Weight2193.38 g/mol
Exact Mass2191.78
IUPAC Name3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide
SMILESCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)n3c(=O)n(c(=O)n(c3=O)C(=O)CCSC[C@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCN)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O
InChIInChI=1S/C97H125N19O31S3.CO2/c1-9-61-87(138)109-66(43-79(129)130)91(142)108-63(36-52-16-11-10-12-17-52)88(139)107-64(37-53-22-24-59(117)25-23-53)89(140)110-67(44-80(131)132)92(143)112-81(97(5,6)7)71(120)40-57(82(100)133)46-148-33-29-75(124)114-94(145)115-76(125)30-34-149-47-58(41-69(118)49(2)101-73(122)45-113(8)74(123)28-32-98)86(137)103-50(3)83(134)106-65(42-72(99)121)90(141)105-62(26-27-78(127)128)70(119)39-56(38-55-20-15-19-54-18-13-14-21-60(54)55)85(136)102-51(4)84(135)111-68(93(144)104-61)48-150-35-31-77(126)116(95(114)146)96(115)147;2-1-3/h10-25,49-51,56-58,61-68,81,117H,9,26-48,98H2,1-8H3,(H2,99,121)(H2,100,133)(H,101,122)(H,102,136)(H,103,137)(H,104,144)(H,105,141)(H,106,134)(H,107,139)(H,108,142)(H,109,138)(H,110,140)(H,111,135)(H,112,143)(H,127,128)(H,129,130)(H,131,132);/t49-,50+,51+,56+,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-,81+;/m0./s1
InChIKeyIMDIGZQVFRAUEB-DLDGZOKLSA-N
XLogP-4.47
TPSA816.40 Ų
H-Bond Donors19
H-Bond Acceptors37
Rotatable Bonds25
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002193.38
LogP ≤ 5-4.47
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1037

Analyze 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide with MolForge

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Related Compounds

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 157347193
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 161147914
3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid
CID 159545884
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 161025682
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide
CID 165009209
3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid
CID 163421645
3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid
CID 163675732
3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid
CID 163765225
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[5-(carboxymethyl)-4-methyl-9-oxoxanthen-3-yl]methoxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide
CID 161314215
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 161350410
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide
CID 158224709
3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-46-[(3S)-3-[[2-[3-[3-[1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]propanoylamino]propanoyl-methylamino]acetyl]amino]-2-oxobutyl]-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
CID 155608169

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide?
The IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide (CID 158739768) is 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide.
What is the SMILES notation for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide?
The canonical SMILES for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide is CC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)n3c(=O)n(c(=O)n(c3=O)C(=O)CCSC[C@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCN)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O.
What is the InChIKey of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide?
The InChIKey is IMDIGZQVFRAUEB-DLDGZOKLSA-N. The full InChI is InChI=1S/C97H125N19O31S3.CO2/c1-9-61-87(138)109-66(43-79(129)130)91(142)108-63(36-52-16-11-10-12-17-52)88(139)107-64(37-53-22-24-59(117)25-23-53)89(140)110-67(44-80(131)132)92(143)112-81(97(5,6)7)71(120)40-57(82(100)133)46-148-33-29-75(124)114-94(145)115-76(125)30-34-149-47-58(41-69(118)49(2)101-73(122)45-113(8)74(123)28-32-98)86(137)103-50(3)83(134)106-65(42-72(99)121)90(141)105-62(26-27-78(127)128)70(119)39-56(38-55-20-15-19-54-18-13-14-21-60(54)55)85(136)102-51(4)84(135)111-68(93(144)104-61)48-150-35-31-77(126)116(95(114)146)96(115)147;2-1-3/h10-25,49-51,56-58,61-68,81,117H,9,26-48,98H2,1-8H3,(H2,99,121)(H2,100,133)(H,101,122)(H,102,136)(H,103,137)(H,104,144)(H,105,141)(H,106,134)(H,107,139)(H,108,142)(H,109,138)(H,110,140)(H,111,135)(H,112,143)(H,127,128)(H,129,130)(H,131,132);/t49-,50+,51+,56+,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-,81+;/m0./s1.
What are the key properties of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide?
3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide has a molecular weight of 2193.38 g/mol, XLogP of -4.47, 25 rotatable bonds, 19 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-21-benzyl-12-tert-butyl-9-carbamoyl-15,24-bis(carboxymethyl)-27-ethyl-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-2,4,11,14,17,20,23,26,29,32,35,38,41,44,47,53,55,56,61-nonadecaoxo-7,50,59-trithia-1,3,13,16,19,22,25,28,31,34,40,43,46,54-tetradecazatricyclo[28.25.5.13,54]henhexacontan-39-yl]propanoic acid;carbon dioxide is sourced from PubChem (CID 158739768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).