(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C151H186N26O53S2Se2+2 — CID 157359862

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn1ccc2ccc3n[se]nc3c21.CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn2ccc3ccc4n[se]nc4c32)C(=O)O)c2cc(S(=O)(=O)O)ccc21.CN[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C78H97N13O28S2Se.C41H51N9O19Se.C32H36N4O6/c1-6-90-56-28-25-44(120(114,115)116)35-46(56)77(3,4)58(90)20-12-11-13-21-59-78(5,47-36-45(121(117,118)119)26-29-57(47)91(59)7-2)31-18-23-60(92)79-32-16-15-19-49(76(112)113)81-71(107)51(38-63(96)97)83-73(109)53(40-65(100)101)85-75(111)55(42-67(104)105)86-74(110)54(41-66(102)103)84-72(108)52(39-64(98)99)82-70(106)50(37-62(94)95)80-61(93)22-14-9-8-10-17-33-89-34-30-43-24-27-48-68(69(43)89)88-122-87-48;1-19(51)22(13-29(53)54)43-38(66)24(15-31(57)58)45-40(68)26(17-33(61)62)47-41(69)27(18-34(63)64)46-39(67)25(16-32(59)60)44-37(65)23(14-30(55)56)42-28(52)7-5-3-2-4-6-11-50-12-10-20-8-9-21-35(36(20)50)49-70-48-21;1-33-26(32(40)41)8-6-7-15-34-30(37)19-9-12-22(25(16-19)31(38)39)29-23-13-10-20(35(2)3)17-27(23)42-28-18-21(36(4)5)11-14-24(28)29/h11-13,20-21,24-30,34-36,49-55H,6-10,14-19,22-23,31-33,37-42H2,1-5H3,(H16-,79,80,81,82,83,84,85,86,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119);8-10,12,22-27H,2-7,11,13-18H2,1H3,(H,42,52)(H,43,66)(H,44,65)(H,45,68)(H,46,67)(H,47,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);9-14,16-18,26,33H,6-8,15H2,1-5H3,(H2-,34,37,38,39,40,41)/p+2/t49-,50+,51-,52-,53-,54-,55-,78?;22-,23+,24-,25-,26-,27-;26-/m000/s1
InChIKeyBIMWQSYNULSOML-RVGWDRODSA-P
MW3435.33 g/mol
LogP3.05
Rot. Bonds93

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 157359862) has the molecular formula C151H186N26O53S2Se2+2 and a molecular weight of 3435.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID157359862
Molecular FormulaC151H186N26O53S2Se2+2
Molecular Weight3435.33 g/mol
Exact Mass3435.04
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn1ccc2ccc3n[se]nc3c21.CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn2ccc3ccc4n[se]nc4c32)C(=O)O)c2cc(S(=O)(=O)O)ccc21.CN[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C78H97N13O28S2Se.C41H51N9O19Se.C32H36N4O6/c1-6-90-56-28-25-44(120(114,115)116)35-46(56)77(3,4)58(90)20-12-11-13-21-59-78(5,47-36-45(121(117,118)119)26-29-57(47)91(59)7-2)31-18-23-60(92)79-32-16-15-19-49(76(112)113)81-71(107)51(38-63(96)97)83-73(109)53(40-65(100)101)85-75(111)55(42-67(104)105)86-74(110)54(41-66(102)103)84-72(108)52(39-64(98)99)82-70(106)50(37-62(94)95)80-61(93)22-14-9-8-10-17-33-89-34-30-43-24-27-48-68(69(43)89)88-122-87-48;1-19(51)22(13-29(53)54)43-38(66)24(15-31(57)58)45-40(68)26(17-33(61)62)47-41(69)27(18-34(63)64)46-39(67)25(16-32(59)60)44-37(65)23(14-30(55)56)42-28(52)7-5-3-2-4-6-11-50-12-10-20-8-9-21-35(36(20)50)49-70-48-21;1-33-26(32(40)41)8-6-7-15-34-30(37)19-9-12-22(25(16-19)31(38)39)29-23-13-10-20(35(2)3)17-27(23)42-28-18-21(36(4)5)11-14-24(28)29/h11-13,20-21,24-30,34-36,49-55H,6-10,14-19,22-23,31-33,37-42H2,1-5H3,(H16-,79,80,81,82,83,84,85,86,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119);8-10,12,22-27H,2-7,11,13-18H2,1H3,(H,42,52)(H,43,66)(H,44,65)(H,45,68)(H,46,67)(H,47,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);9-14,16-18,26,33H,6-8,15H2,1-5H3,(H2-,34,37,38,39,40,41)/p+2/t49-,50+,51-,52-,53-,54-,55-,78?;22-,23+,24-,25-,26-,27-;26-/m000/s1
InChIKeyBIMWQSYNULSOML-RVGWDRODSA-P
XLogP3.05
TPSA1220.90 Ų
H-Bond Donors33
H-Bond Acceptors45
Rotatable Bonds93
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003435.33
LogP ≤ 53.05
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1045

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

(3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide
CID 157452212
4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate
CID 59309432
(2E)-2-[(2E,4E)-5-[3-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 71505239
(2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
CID 173467556
(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 71505618
(2E)-3-[4-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
CID 158063190
[9-[4-[[(5S)-5-amino-6-[[(5S)-6-amino-5-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 16677969
(2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate
CID 90386499
2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 172807603
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 58681473
[9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 101429567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 157359862) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn1ccc2ccc3n[se]nc3c21.CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn2ccc3ccc4n[se]nc4c32)C(=O)O)c2cc(S(=O)(=O)O)ccc21.CN[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is BIMWQSYNULSOML-RVGWDRODSA-P. The full InChI is InChI=1S/C78H97N13O28S2Se.C41H51N9O19Se.C32H36N4O6/c1-6-90-56-28-25-44(120(114,115)116)35-46(56)77(3,4)58(90)20-12-11-13-21-59-78(5,47-36-45(121(117,118)119)26-29-57(47)91(59)7-2)31-18-23-60(92)79-32-16-15-19-49(76(112)113)81-71(107)51(38-63(96)97)83-73(109)53(40-65(100)101)85-75(111)55(42-67(104)105)86-74(110)54(41-66(102)103)84-72(108)52(39-64(98)99)82-70(106)50(37-62(94)95)80-61(93)22-14-9-8-10-17-33-89-34-30-43-24-27-48-68(69(43)89)88-122-87-48;1-19(51)22(13-29(53)54)43-38(66)24(15-31(57)58)45-40(68)26(17-33(61)62)47-41(69)27(18-34(63)64)46-39(67)25(16-32(59)60)44-37(65)23(14-30(55)56)42-28(52)7-5-3-2-4-6-11-50-12-10-20-8-9-21-35(36(20)50)49-70-48-21;1-33-26(32(40)41)8-6-7-15-34-30(37)19-9-12-22(25(16-19)31(38)39)29-23-13-10-20(35(2)3)17-27(23)42-28-18-21(36(4)5)11-14-24(28)29/h11-13,20-21,24-30,34-36,49-55H,6-10,14-19,22-23,31-33,37-42H2,1-5H3,(H16-,79,80,81,82,83,84,85,86,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119);8-10,12,22-27H,2-7,11,13-18H2,1H3,(H,42,52)(H,43,66)(H,44,65)(H,45,68)(H,46,67)(H,47,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);9-14,16-18,26,33H,6-8,15H2,1-5H3,(H2-,34,37,38,39,40,41)/p+2/t49-,50+,51-,52-,53-,54-,55-,78?;22-,23+,24-,25-,26-,27-;26-/m000/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 3435.33 g/mol, XLogP of 3.05, 93 rotatable bonds, 33 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 157359862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).