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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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

C165H222N40O54P2S3 — CID 159342173

IUPAC3-[(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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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
SMILESCC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)O[C@H]4[C@H]5OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(N)ncnc87)[C@H](O)[C@@H]6OP(=O)(O)OC[C@H]4O[C@H]5n4cnc5c(=O)[nH]c(N)nc54)cc3)C(C)C)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)CSC[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
InChIInChI=1S/C165H222N40O54P2S3/c1-20-103-150(236)187-109(61-132(226)227)155(241)186-106(54-89-29-22-21-23-30-89)152(238)185-107(55-90-40-44-101(206)45-41-90)153(239)188-110(62-133(228)229)156(242)191-141(165(7,8)9)114(209)58-98(143(168)231)79-262-76-92-51-93-53-94(52-92)78-264-81-111(157(243)181-103)189-147(233)88(6)178-148(234)97(56-96-33-26-32-95-31-24-25-34-102(95)96)57-113(208)104(46-47-131(224)225)182-154(240)108(60-117(166)210)184-146(232)87(5)179-149(235)99(80-263-77-93)59-112(207)86(4)177-120(213)63-194(10)122(215)65-196(12)124(217)67-198(14)126(219)69-200(16)128(221)71-202(18)130(223)72-203(19)129(222)70-201(17)127(220)68-199(15)125(218)66-197(13)123(216)64-195(11)121(214)48-50-171-118(211)36-27-37-119(212)190-134(85(2)3)158(244)183-105(35-28-49-172-163(170)246)151(237)180-100-42-38-91(39-43-100)73-252-164(247)257-139-116-75-254-260(248,249)258-138-115(255-160(137(138)230)204-83-175-135-142(167)173-82-174-144(135)204)74-253-261(250,251)259-140(139)161(256-116)205-84-176-136-145(205)192-162(169)193-159(136)245/h21-26,29-34,38-45,51-53,82-88,97-99,103-111,115-116,134,137-141,160-161,206,230H,20,27-28,35-37,46-50,54-81H2,1-19H3,(H2,166,210)(H2,168,231)(H,171,211)(H,177,213)(H,178,234)(H,179,235)(H,180,237)(H,181,243)(H,182,240)(H,183,244)(H,184,232)(H,185,238)(H,186,241)(H,187,236)(H,188,239)(H,189,233)(H,190,212)(H,191,242)(H,224,225)(H,226,227)(H,228,229)(H,248,249)(H,250,251)(H2,167,173,174)(H3,170,172,246)(H3,169,192,193,245)/t86-,87+,88+,97+,98-,99-,103-,104-,105-,106-,107-,108-,109-,110-,111-,115+,116+,134-,137+,138+,139+,140+,141+,160+,161+/m0/s1
InChIKeyJXKYUUGDTJLKPC-CJVDGMJBSA-N
MW3787.97 g/mol
LogP-5.46
Rot. Bonds63

About 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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

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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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 (PubChem CID 159342173) has the molecular formula C165H222N40O54P2S3 and a molecular weight of 3787.97 g/mol. Its IUPAC name is 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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.

Molecular Properties

Compound Name3-[(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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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
PubChem CID159342173
Molecular FormulaC165H222N40O54P2S3
Molecular Weight3787.97 g/mol
Exact Mass3785.45
IUPAC Name3-[(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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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
SMILESCC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)O[C@H]4[C@H]5OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(N)ncnc87)[C@H](O)[C@@H]6OP(=O)(O)OC[C@H]4O[C@H]5n4cnc5c(=O)[nH]c(N)nc54)cc3)C(C)C)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)CSC[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
InChIInChI=1S/C165H222N40O54P2S3/c1-20-103-150(236)187-109(61-132(226)227)155(241)186-106(54-89-29-22-21-23-30-89)152(238)185-107(55-90-40-44-101(206)45-41-90)153(239)188-110(62-133(228)229)156(242)191-141(165(7,8)9)114(209)58-98(143(168)231)79-262-76-92-51-93-53-94(52-92)78-264-81-111(157(243)181-103)189-147(233)88(6)178-148(234)97(56-96-33-26-32-95-31-24-25-34-102(95)96)57-113(208)104(46-47-131(224)225)182-154(240)108(60-117(166)210)184-146(232)87(5)179-149(235)99(80-263-77-93)59-112(207)86(4)177-120(213)63-194(10)122(215)65-196(12)124(217)67-198(14)126(219)69-200(16)128(221)71-202(18)130(223)72-203(19)129(222)70-201(17)127(220)68-199(15)125(218)66-197(13)123(216)64-195(11)121(214)48-50-171-118(211)36-27-37-119(212)190-134(85(2)3)158(244)183-105(35-28-49-172-163(170)246)151(237)180-100-42-38-91(39-43-100)73-252-164(247)257-139-116-75-254-260(248,249)258-138-115(255-160(137(138)230)204-83-175-135-142(167)173-82-174-144(135)204)74-253-261(250,251)259-140(139)161(256-116)205-84-176-136-145(205)192-162(169)193-159(136)245/h21-26,29-34,38-45,51-53,82-88,97-99,103-111,115-116,134,137-141,160-161,206,230H,20,27-28,35-37,46-50,54-81H2,1-19H3,(H2,166,210)(H2,168,231)(H,171,211)(H,177,213)(H,178,234)(H,179,235)(H,180,237)(H,181,243)(H,182,240)(H,183,244)(H,184,232)(H,185,238)(H,186,241)(H,187,236)(H,188,239)(H,189,233)(H,190,212)(H,191,242)(H,224,225)(H,226,227)(H,228,229)(H,248,249)(H,250,251)(H2,167,173,174)(H3,170,172,246)(H3,169,192,193,245)/t86-,87+,88+,97+,98-,99-,103-,104-,105-,106-,107-,108-,109-,110-,111-,115+,116+,134-,137+,138+,139+,140+,141+,160+,161+/m0/s1
InChIKeyJXKYUUGDTJLKPC-CJVDGMJBSA-N
XLogP-5.46
TPSA1338.29 Ų
H-Bond Donors30
H-Bond Acceptors61
Rotatable Bonds63
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003787.97
LogP ≤ 5-5.46
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1061

Analyze 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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?
The IUPAC name of 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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 159342173) is 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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.
What is the SMILES notation for 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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?
The canonical SMILES for 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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 is CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)O[C@H]4[C@H]5OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(N)ncnc87)[C@H](O)[C@@H]6OP(=O)(O)OC[C@H]4O[C@H]5n4cnc5c(=O)[nH]c(N)nc54)cc3)C(C)C)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)CSC[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.
What is the InChIKey of 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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?
The InChIKey is JXKYUUGDTJLKPC-CJVDGMJBSA-N. The full InChI is InChI=1S/C165H222N40O54P2S3/c1-20-103-150(236)187-109(61-132(226)227)155(241)186-106(54-89-29-22-21-23-30-89)152(238)185-107(55-90-40-44-101(206)45-41-90)153(239)188-110(62-133(228)229)156(242)191-141(165(7,8)9)114(209)58-98(143(168)231)79-262-76-92-51-93-53-94(52-92)78-264-81-111(157(243)181-103)189-147(233)88(6)178-148(234)97(56-96-33-26-32-95-31-24-25-34-102(95)96)57-113(208)104(46-47-131(224)225)182-154(240)108(60-117(166)210)184-146(232)87(5)179-149(235)99(80-263-77-93)59-112(207)86(4)177-120(213)63-194(10)122(215)65-196(12)124(217)67-198(14)126(219)69-200(16)128(221)71-202(18)130(223)72-203(19)129(222)70-201(17)127(220)68-199(15)125(218)66-197(13)123(216)64-195(11)121(214)48-50-171-118(211)36-27-37-119(212)190-134(85(2)3)158(244)183-105(35-28-49-172-163(170)246)151(237)180-100-42-38-91(39-43-100)73-252-164(247)257-139-116-75-254-260(248,249)258-138-115(255-160(137(138)230)204-83-175-135-142(167)173-82-174-144(135)204)74-253-261(250,251)259-140(139)161(256-116)205-84-176-136-145(205)192-162(169)193-159(136)245/h21-26,29-34,38-45,51-53,82-88,97-99,103-111,115-116,134,137-141,160-161,206,230H,20,27-28,35-37,46-50,54-81H2,1-19H3,(H2,166,210)(H2,168,231)(H,171,211)(H,177,213)(H,178,234)(H,179,235)(H,180,237)(H,181,243)(H,182,240)(H,183,244)(H,184,232)(H,185,238)(H,186,241)(H,187,236)(H,188,239)(H,189,233)(H,190,212)(H,191,242)(H,224,225)(H,226,227)(H,228,229)(H,248,249)(H,250,251)(H2,167,173,174)(H3,170,172,246)(H3,169,192,193,245)/t86-,87+,88+,97+,98-,99-,103-,104-,105-,106-,107-,108-,109-,110-,111-,115+,116+,134-,137+,138+,139+,140+,141+,160+,161+/m0/s1.
What are the key properties of 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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?
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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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 has a molecular weight of 3787.97 g/mol, XLogP of -5.46, 63 rotatable bonds, 30 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[[5-[[(2S)-1-[[(2S)-1-[4-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]oxycarbonyloxymethyl]anilino]-5-(carbamoylamino)-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]-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 is sourced from PubChem (CID 159342173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).