(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid

C322H362F6N26O99S6 — CID 157205161

IUPAC(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid
SMILESCC(=O)C(CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)CCC(=O)O)Cc1ccc(O)cc1.COc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(C)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(C)=O)cc1
InChIInChI=1S/2C47H53FN4O15S.2C47H53FN4O14S.2C46H51FN4O14S.C42H48N2O13/c2*1-27(53)29(10-16-43(57)58)22-41(55)39(21-32-25-49-38-9-4-3-8-37(32)38)51-47(64)31(18-28-6-5-7-33(48)19-28)20-34(54)26-50-46(63)30(11-17-44(59)60)23-42(56)40(24-45(61)62)52-68(65,66)36-14-12-35(67-2)13-15-36;2*1-27-10-14-36(15-11-27)67(65,66)52-40(24-45(61)62)42(56)23-31(13-17-44(59)60)46(63)50-26-35(54)20-32(18-29-6-5-7-34(48)19-29)47(64)51-39(21-33-25-49-38-9-4-3-8-37(33)38)41(55)22-30(28(2)53)12-16-43(57)58;1-26-10-13-35(14-11-26)66(64,65)51-39(23-44(60)61)41(55)20-29(12-15-42(56)57)45(62)49-25-34(53)18-31(16-28-6-5-7-33(47)17-28)46(63)50-38(40(54)21-30(27(2)52)22-43(58)59)19-32-24-48-37-9-4-3-8-36(32)37;1-26-10-13-35(14-11-26)66(64,65)51-39(23-44(60)61)41(55)21-31(22-43(58)59)45(62)49-25-34(53)18-30(16-28-6-5-7-33(47)17-28)46(63)50-38(19-32-24-48-37-9-4-3-8-36(32)37)40(54)20-29(27(2)52)12-15-42(56)57;1-25(45)28(11-16-38(50)51)23-37(49)36(22-29-7-4-6-27-5-2-3-8-35(27)29)44-42(57)31(19-26-9-13-32(46)14-10-26)21-34(48)24-43-41(56)30(12-17-39(52)53)20-33(47)15-18-40(54)55/h2*3-9,12-15,19,25,29-31,39-40,49,52H,10-11,16-18,20-24,26H2,1-2H3,(H,50,63)(H,51,64)(H,57,58)(H,59,60)(H,61,62);2*3-11,14-15,19,25,30-32,39-40,49,52H,12-13,16-18,20-24,26H2,1-2H3,(H,50,63)(H,51,64)(H,57,58)(H,59,60)(H,61,62);2*3-11,13-14,17,24,29-31,38-39,48,51H,12,15-16,18-23,25H2,1-2H3,(H,49,62)(H,50,63)(H,56,57)(H,58,59)(H,60,61);2-10,13-14,28,30-31,36,46H,11-12,15-24H2,1H3,(H,43,56)(H,44,57)(H,50,51)(H,52,53)(H,54,55)/t29-,30-,31-,39+,40+;29-,30-,31-,39+,40-;30?,31-,32-,39+,40+;30-,31-,32-,39+,40-;29-,30+,31-,38+,39-;29-,30-,31+,38+,39-;28-,30-,31-,36+/m1111111/s1
InChIKeyARGOUVZQQOLBER-ULUDZNPRSA-N
MW6486.91 g/mol
LogP25.67
Rot. Bonds200

About (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid

(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid (PubChem CID 157205161) has the molecular formula C322H362F6N26O99S6 and a molecular weight of 6486.91 g/mol. Its IUPAC name is (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid.

Molecular Properties

Compound Name(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid
PubChem CID157205161
Molecular FormulaC322H362F6N26O99S6
Molecular Weight6486.91 g/mol
Exact Mass6482.23
IUPAC Name(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid
SMILESCC(=O)C(CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)CCC(=O)O)Cc1ccc(O)cc1.COc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(C)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(C)=O)cc1
InChIInChI=1S/2C47H53FN4O15S.2C47H53FN4O14S.2C46H51FN4O14S.C42H48N2O13/c2*1-27(53)29(10-16-43(57)58)22-41(55)39(21-32-25-49-38-9-4-3-8-37(32)38)51-47(64)31(18-28-6-5-7-33(48)19-28)20-34(54)26-50-46(63)30(11-17-44(59)60)23-42(56)40(24-45(61)62)52-68(65,66)36-14-12-35(67-2)13-15-36;2*1-27-10-14-36(15-11-27)67(65,66)52-40(24-45(61)62)42(56)23-31(13-17-44(59)60)46(63)50-26-35(54)20-32(18-29-6-5-7-34(48)19-29)47(64)51-39(21-33-25-49-38-9-4-3-8-37(33)38)41(55)22-30(28(2)53)12-16-43(57)58;1-26-10-13-35(14-11-26)66(64,65)51-39(23-44(60)61)41(55)20-29(12-15-42(56)57)45(62)49-25-34(53)18-31(16-28-6-5-7-33(47)17-28)46(63)50-38(40(54)21-30(27(2)52)22-43(58)59)19-32-24-48-37-9-4-3-8-36(32)37;1-26-10-13-35(14-11-26)66(64,65)51-39(23-44(60)61)41(55)21-31(22-43(58)59)45(62)49-25-34(53)18-30(16-28-6-5-7-33(47)17-28)46(63)50-38(19-32-24-48-37-9-4-3-8-36(32)37)40(54)20-29(27(2)52)12-15-42(56)57;1-25(45)28(11-16-38(50)51)23-37(49)36(22-29-7-4-6-27-5-2-3-8-35(27)29)44-42(57)31(19-26-9-13-32(46)14-10-26)21-34(48)24-43-41(56)30(12-17-39(52)53)20-33(47)15-18-40(54)55/h2*3-9,12-15,19,25,29-31,39-40,49,52H,10-11,16-18,20-24,26H2,1-2H3,(H,50,63)(H,51,64)(H,57,58)(H,59,60)(H,61,62);2*3-11,14-15,19,25,30-32,39-40,49,52H,12-13,16-18,20-24,26H2,1-2H3,(H,50,63)(H,51,64)(H,57,58)(H,59,60)(H,61,62);2*3-11,13-14,17,24,29-31,38-39,48,51H,12,15-16,18-23,25H2,1-2H3,(H,49,62)(H,50,63)(H,56,57)(H,58,59)(H,60,61);2-10,13-14,28,30-31,36,46H,11-12,15-24H2,1H3,(H,43,56)(H,44,57)(H,50,51)(H,52,53)(H,54,55)/t29-,30-,31-,39+,40+;29-,30-,31-,39+,40-;30?,31-,32-,39+,40+;30-,31-,32-,39+,40-;29-,30+,31-,38+,39-;29-,30-,31+,38+,39-;28-,30-,31-,36+/m1111111/s1
InChIKeyARGOUVZQQOLBER-ULUDZNPRSA-N
XLogP25.67
TPSA2079.11 Ų
H-Bond Donors48
H-Bond Acceptors78
Rotatable Bonds200
Heavy Atoms459
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006486.91
LogP ≤ 525.67
H-Bond Donors ≤ 548
H-Bond Acceptors ≤ 1078

Analyze (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid?
The IUPAC name of (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid (CID 157205161) is (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid.
What is the SMILES notation for (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid?
The canonical SMILES for (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid is CC(=O)C(CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C)cc1)Cc1cccc(F)c1.CC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)CCC(=O)O)Cc1ccc(O)cc1.COc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(C)=O)cc1.COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(C)=O)cc1.
What is the InChIKey of (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid?
The InChIKey is ARGOUVZQQOLBER-ULUDZNPRSA-N. The full InChI is InChI=1S/2C47H53FN4O15S.2C47H53FN4O14S.2C46H51FN4O14S.C42H48N2O13/c2*1-27(53)29(10-16-43(57)58)22-41(55)39(21-32-25-49-38-9-4-3-8-37(32)38)51-47(64)31(18-28-6-5-7-33(48)19-28)20-34(54)26-50-46(63)30(11-17-44(59)60)23-42(56)40(24-45(61)62)52-68(65,66)36-14-12-35(67-2)13-15-36;2*1-27-10-14-36(15-11-27)67(65,66)52-40(24-45(61)62)42(56)23-31(13-17-44(59)60)46(63)50-26-35(54)20-32(18-29-6-5-7-34(48)19-29)47(64)51-39(21-33-25-49-38-9-4-3-8-37(33)38)41(55)22-30(28(2)53)12-16-43(57)58;1-26-10-13-35(14-11-26)66(64,65)51-39(23-44(60)61)41(55)20-29(12-15-42(56)57)45(62)49-25-34(53)18-31(16-28-6-5-7-33(47)17-28)46(63)50-38(40(54)21-30(27(2)52)22-43(58)59)19-32-24-48-37-9-4-3-8-36(32)37;1-26-10-13-35(14-11-26)66(64,65)51-39(23-44(60)61)41(55)21-31(22-43(58)59)45(62)49-25-34(53)18-30(16-28-6-5-7-33(47)17-28)46(63)50-38(19-32-24-48-37-9-4-3-8-36(32)37)40(54)20-29(27(2)52)12-15-42(56)57;1-25(45)28(11-16-38(50)51)23-37(49)36(22-29-7-4-6-27-5-2-3-8-35(27)29)44-42(57)31(19-26-9-13-32(46)14-10-26)21-34(48)24-43-41(56)30(12-17-39(52)53)20-33(47)15-18-40(54)55/h2*3-9,12-15,19,25,29-31,39-40,49,52H,10-11,16-18,20-24,26H2,1-2H3,(H,50,63)(H,51,64)(H,57,58)(H,59,60)(H,61,62);2*3-11,14-15,19,25,30-32,39-40,49,52H,12-13,16-18,20-24,26H2,1-2H3,(H,50,63)(H,51,64)(H,57,58)(H,59,60)(H,61,62);2*3-11,13-14,17,24,29-31,38-39,48,51H,12,15-16,18-23,25H2,1-2H3,(H,49,62)(H,50,63)(H,56,57)(H,58,59)(H,60,61);2-10,13-14,28,30-31,36,46H,11-12,15-24H2,1H3,(H,43,56)(H,44,57)(H,50,51)(H,52,53)(H,54,55)/t29-,30-,31-,39+,40+;29-,30-,31-,39+,40-;30?,31-,32-,39+,40+;30-,31-,32-,39+,40-;29-,30+,31-,38+,39-;29-,30-,31+,38+,39-;28-,30-,31-,36+/m1111111/s1.
What are the key properties of (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid?
(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid has a molecular weight of 6486.91 g/mol, XLogP of 25.67, 200 rotatable bonds, 48 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid;(3S,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid;(3R,6S)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxooctanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-naphthalen-1-yl-3,6-dioxoheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(3R,6R)-6-[[(4R)-5-[[(2S,5S)-5-(carboxymethyl)-1-(1H-indol-3-yl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methylphenyl)sulfonylamino]-4-oxononanedioic acid is sourced from PubChem (CID 157205161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).