(2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid

C172H205I3N16O70 — CID 159875474

IUPAC(2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid
SMILESCc1ccc(CCC(=O)NCCCC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)O)cc1I.Cc1cccc(C(=O)NCCCC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)O)c1.O=C(O)CC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)CCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCCCNC(=O)c1cccc(I)c1)C(=O)O.O=C(O)CC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCCCNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C45H53IN4O17.C43H50N4O17.C42H55IN4O19.C42H47IN4O17/c1-25-8-9-26(21-31(25)46)10-14-36(53)47-20-3-2-5-29(44(64)65)24-35(52)33(13-19-41(60)61)49-43(63)28(11-17-39(56)57)23-34(51)32(12-18-40(58)59)48-42(62)27-6-4-7-30(22-27)45(66)67-50-37(54)15-16-38(50)55;1-24-6-4-8-25(20-24)39(58)44-19-3-2-7-28(42(61)62)23-33(49)31(13-18-38(56)57)46-41(60)27(11-16-36(52)53)22-32(48)30(12-17-37(54)55)45-40(59)26-9-5-10-29(21-26)43(63)64-47-34(50)14-15-35(47)51;43-28-6-3-5-25(22-28)40(60)44-17-2-1-4-27(42(62)63)24-32(49)30(9-14-38(57)58)46-41(61)26(7-12-36(53)54)23-31(48)29(8-13-37(55)56)45-33(50)15-18-64-20-21-65-19-16-39(59)66-47-34(51)10-11-35(47)52;43-28-19-26(18-27(20-28)42(63)64-47-33(50)12-13-34(47)51)40(60)46-29(10-15-36(54)55)31(48)21-24(9-14-35(52)53)39(59)45-30(11-16-37(56)57)32(49)22-25(41(61)62)8-4-5-17-44-38(58)23-6-2-1-3-7-23/h4,6-9,21-22,28-29,32-33H,2-3,5,10-20,23-24H2,1H3,(H,47,53)(H,48,62)(H,49,63)(H,56,57)(H,58,59)(H,60,61)(H,64,65);4-6,8-10,20-21,27-28,30-31H,2-3,7,11-19,22-23H2,1H3,(H,44,58)(H,45,59)(H,46,60)(H,52,53)(H,54,55)(H,56,57)(H,61,62);3,5-6,22,26-27,29-30H,1-2,4,7-21,23-24H2,(H,44,60)(H,45,50)(H,46,61)(H,53,54)(H,55,56)(H,57,58)(H,62,63);1-3,6-7,18-20,24-25,29-30H,4-5,8-17,21-22H2,(H,44,58)(H,45,59)(H,46,60)(H,52,53)(H,54,55)(H,56,57)(H,61,62)/t28-,29-,32+,33+;27-,28-,30+,31+;26-,27-,29+,30+;24-,25-,29+,30+/m0000/s1
InChIKeyNSVSPSBJUKCZAD-VXSGDDJJSA-N
MW3997.29 g/mol
LogP9.32
Rot. Bonds121

About (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid

(2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid (PubChem CID 159875474) has the molecular formula C172H205I3N16O70 and a molecular weight of 3997.29 g/mol. Its IUPAC name is (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid
PubChem CID159875474
Molecular FormulaC172H205I3N16O70
Molecular Weight3997.29 g/mol
Exact Mass3995.01
IUPAC Name(2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid
SMILESCc1ccc(CCC(=O)NCCCC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)O)cc1I.Cc1cccc(C(=O)NCCCC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)O)c1.O=C(O)CC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)CCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCCCNC(=O)c1cccc(I)c1)C(=O)O.O=C(O)CC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCCCNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C45H53IN4O17.C43H50N4O17.C42H55IN4O19.C42H47IN4O17/c1-25-8-9-26(21-31(25)46)10-14-36(53)47-20-3-2-5-29(44(64)65)24-35(52)33(13-19-41(60)61)49-43(63)28(11-17-39(56)57)23-34(51)32(12-18-40(58)59)48-42(62)27-6-4-7-30(22-27)45(66)67-50-37(54)15-16-38(50)55;1-24-6-4-8-25(20-24)39(58)44-19-3-2-7-28(42(61)62)23-33(49)31(13-18-38(56)57)46-41(60)27(11-16-36(52)53)22-32(48)30(12-17-37(54)55)45-40(59)26-9-5-10-29(21-26)43(63)64-47-34(50)14-15-35(47)51;43-28-6-3-5-25(22-28)40(60)44-17-2-1-4-27(42(62)63)24-32(49)30(9-14-38(57)58)46-41(61)26(7-12-36(53)54)23-31(48)29(8-13-37(55)56)45-33(50)15-18-64-20-21-65-19-16-39(59)66-47-34(51)10-11-35(47)52;43-28-19-26(18-27(20-28)42(63)64-47-33(50)12-13-34(47)51)40(60)46-29(10-15-36(54)55)31(48)21-24(9-14-35(52)53)39(59)45-30(11-16-37(56)57)32(49)22-25(41(61)62)8-4-5-17-44-38(58)23-6-2-1-3-7-23/h4,6-9,21-22,28-29,32-33H,2-3,5,10-20,23-24H2,1H3,(H,47,53)(H,48,62)(H,49,63)(H,56,57)(H,58,59)(H,60,61)(H,64,65);4-6,8-10,20-21,27-28,30-31H,2-3,7,11-19,22-23H2,1H3,(H,44,58)(H,45,59)(H,46,60)(H,52,53)(H,54,55)(H,56,57)(H,61,62);3,5-6,22,26-27,29-30H,1-2,4,7-21,23-24H2,(H,44,60)(H,45,50)(H,46,61)(H,53,54)(H,55,56)(H,57,58)(H,62,63);1-3,6-7,18-20,24-25,29-30H,4-5,8-17,21-22H2,(H,44,58)(H,45,59)(H,46,60)(H,52,53)(H,54,55)(H,56,57)(H,61,62)/t28-,29-,32+,33+;27-,28-,30+,31+;26-,27-,29+,30+;24-,25-,29+,30+/m0000/s1
InChIKeyNSVSPSBJUKCZAD-VXSGDDJJSA-N
XLogP9.32
TPSA1355.74 Ų
H-Bond Donors28
H-Bond Acceptors54
Rotatable Bonds121
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003997.29
LogP ≤ 59.32
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1054

Analyze (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid with MolForge

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Related Compounds

(2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid
CID 155082882
(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid
CID 155082890
2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid
CID 123762279
(2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate
CID 159573522
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate;3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoic acid
CID 158923450
5-[[5-[[6-[2-[2-[2-[2-[2-[2-[[2-(4-aminobutyl)-6-(4-hydroxy-3-methylphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoic acid;5-[[2-benzyl-5-[[6-[2-[2-[2-[2-[2-[2-[[5,9-bis[3-(3,4-dihydroxyphenyl)propanoylamino]-2-[4-[[2-[3-(3,4-dihydroxyphenyl)propanoylamino]-6-[3-(4-hydroxy-3-methylphenyl)propanoylamino]hexanoyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoic acid;5-[[2-benzyl-5-[[6-[2-[2-[2-[2-[2-[2-[[6-(3,4-dihydroxyphenyl)-2-[4-[3-(3-hydroxy-4-methylphenyl)propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoic acid
CID 157344598
(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
CID 176722630
2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid
CID 144844820
3-[2-[2-[2-[(5S)-5-[3-[2-[2-[2-[5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-[3-[2-[2-[2-[2-[[(2S)-6-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-2-[4-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162223526
2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid
CID 138528898
(2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate
CID 157361300
(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]acetyl]amino]butanoate
CID 175706256

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid?
The IUPAC name of (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid (CID 159875474) is (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid.
What is the SMILES notation for (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid?
The canonical SMILES for (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid is Cc1ccc(CCC(=O)NCCCC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)O)cc1I.Cc1cccc(C(=O)NCCCC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)O)c1.O=C(O)CC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)CCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCCCNC(=O)c1cccc(I)c1)C(=O)O.O=C(O)CC[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCCCNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid?
The InChIKey is NSVSPSBJUKCZAD-VXSGDDJJSA-N. The full InChI is InChI=1S/C45H53IN4O17.C43H50N4O17.C42H55IN4O19.C42H47IN4O17/c1-25-8-9-26(21-31(25)46)10-14-36(53)47-20-3-2-5-29(44(64)65)24-35(52)33(13-19-41(60)61)49-43(63)28(11-17-39(56)57)23-34(51)32(12-18-40(58)59)48-42(62)27-6-4-7-30(22-27)45(66)67-50-37(54)15-16-38(50)55;1-24-6-4-8-25(20-24)39(58)44-19-3-2-7-28(42(61)62)23-33(49)31(13-18-38(56)57)46-41(60)27(11-16-36(52)53)22-32(48)30(12-17-37(54)55)45-40(59)26-9-5-10-29(21-26)43(63)64-47-34(50)14-15-35(47)51;43-28-6-3-5-25(22-28)40(60)44-17-2-1-4-27(42(62)63)24-32(49)30(9-14-38(57)58)46-41(61)26(7-12-36(53)54)23-31(48)29(8-13-37(55)56)45-33(50)15-18-64-20-21-65-19-16-39(59)66-47-34(51)10-11-35(47)52;43-28-19-26(18-27(20-28)42(63)64-47-33(50)12-13-34(47)51)40(60)46-29(10-15-36(54)55)31(48)21-24(9-14-35(52)53)39(59)45-30(11-16-37(56)57)32(49)22-25(41(61)62)8-4-5-17-44-38(58)23-6-2-1-3-7-23/h4,6-9,21-22,28-29,32-33H,2-3,5,10-20,23-24H2,1H3,(H,47,53)(H,48,62)(H,49,63)(H,56,57)(H,58,59)(H,60,61)(H,64,65);4-6,8-10,20-21,27-28,30-31H,2-3,7,11-19,22-23H2,1H3,(H,44,58)(H,45,59)(H,46,60)(H,52,53)(H,54,55)(H,56,57)(H,61,62);3,5-6,22,26-27,29-30H,1-2,4,7-21,23-24H2,(H,44,60)(H,45,50)(H,46,61)(H,53,54)(H,55,56)(H,57,58)(H,62,63);1-3,6-7,18-20,24-25,29-30H,4-5,8-17,21-22H2,(H,44,58)(H,45,59)(H,46,60)(H,52,53)(H,54,55)(H,56,57)(H,61,62)/t28-,29-,32+,33+;27-,28-,30+,31+;26-,27-,29+,30+;24-,25-,29+,30+/m0000/s1.
What are the key properties of (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid?
(2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid has a molecular weight of 3997.29 g/mol, XLogP of 9.32, 121 rotatable bonds, 28 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid is sourced from PubChem (CID 159875474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).