(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one

C149H238N14O64S2 — CID 172921128

IUPAC(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one
SMILESCC(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)C(C)(C)C)C1=O)C(=O)O.CC(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)C(C)(C)C)C1=O)C(=O)O.CC(C)(C)C(=O)CCCC(=O)NCC(O)CO.CC(C)(C)C(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(C)(C)C(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)C(O)CO.CC(C)(C)C(=O)c1cc(C(=O)CC(CO)CO)cc(C(=O)NC(CO)CO)c1.CC(C)(C)C(=O)c1cc(C(=O)CCC(O)CO)cc(C(=O)NCC(O)CO)c1
InChIInChI=1S/C37H54N6O16S.C33H51N3O16S.2C20H29NO7.C15H29NO7.C12H23NO7.C12H23NO4/c1-18(44)10-19(13-29(49)50)32(55)41-22(6-5-8-40-36(38)39)24(45)11-20(14-30(51)52)33(56)42-23(15-31(53)54)25(46)12-21(35(58)59)17-60-26-16-28(48)43(34(26)57)9-7-27(47)37(2,3)4;1-16(38)9-17(5-6-25(43)34-13-21(40)28(47)29(48)22(41)14-37)30(49)35-19(11-27(45)46)20(39)10-18(32(51)52)15-53-23-12-26(44)36(31(23)50)8-7-24(42)33(2,3)4;1-20(2,3)18(27)14-5-13(17(26)4-12(8-22)9-23)6-15(7-14)19(28)21-16(10-24)11-25;1-20(2,3)18(27)13-6-12(17(26)5-4-15(24)10-22)7-14(8-13)19(28)21-9-16(25)11-23;1-15(2,3)11(20)5-4-6-12(21)16-7-9(18)13(22)14(23)10(19)8-17;1-12(2,3)9(17)6-20-13-4-7(15)10(18)11(19)8(16)5-14;1-12(2,3)10(16)5-4-6-11(17)13-7-9(15)8-14/h19-23,26H,5-17H2,1-4H3,(H,41,55)(H,42,56)(H,49,50)(H,51,52)(H,53,54)(H,58,59)(H4,38,39,40);17-19,21-23,28-29,37,40-41,47-48H,5-15H2,1-4H3,(H,34,43)(H,35,49)(H,45,46)(H,51,52);5-7,12,16,22-25H,4,8-11H2,1-3H3,(H,21,28);6-8,15-16,22-25H,4-5,9-11H2,1-3H3,(H,21,28);9-10,13-14,17-19,22-23H,4-8H2,1-3H3,(H,16,21);4,7-8,10-11,14-16,18-19H,5-6H2,1-3H3;9,14-15H,4-8H2,1-3H3,(H,13,17)/b;;;;;13-4+;/t19-,20-,21-,22-,23-,26?;17-,18+,19+,21+,22-,23?,28-,29-;;;9-,10+,13+,14+;7-,8?,10-,11-;/m01..01./s1
InChIKeyXONRAIBGAZMHMX-YQFIQGJDSA-N
MW3313.71 g/mol
LogP-6.38
Rot. Bonds99

About (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one

(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one (PubChem CID 172921128) has the molecular formula C149H238N14O64S2 and a molecular weight of 3313.71 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one
PubChem CID172921128
Molecular FormulaC149H238N14O64S2
Molecular Weight3313.71 g/mol
Exact Mass3311.52
IUPAC Name(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one
SMILESCC(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)C(C)(C)C)C1=O)C(=O)O.CC(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)C(C)(C)C)C1=O)C(=O)O.CC(C)(C)C(=O)CCCC(=O)NCC(O)CO.CC(C)(C)C(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(C)(C)C(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)C(O)CO.CC(C)(C)C(=O)c1cc(C(=O)CC(CO)CO)cc(C(=O)NC(CO)CO)c1.CC(C)(C)C(=O)c1cc(C(=O)CCC(O)CO)cc(C(=O)NCC(O)CO)c1
InChIInChI=1S/C37H54N6O16S.C33H51N3O16S.2C20H29NO7.C15H29NO7.C12H23NO7.C12H23NO4/c1-18(44)10-19(13-29(49)50)32(55)41-22(6-5-8-40-36(38)39)24(45)11-20(14-30(51)52)33(56)42-23(15-31(53)54)25(46)12-21(35(58)59)17-60-26-16-28(48)43(34(26)57)9-7-27(47)37(2,3)4;1-16(38)9-17(5-6-25(43)34-13-21(40)28(47)29(48)22(41)14-37)30(49)35-19(11-27(45)46)20(39)10-18(32(51)52)15-53-23-12-26(44)36(31(23)50)8-7-24(42)33(2,3)4;1-20(2,3)18(27)14-5-13(17(26)4-12(8-22)9-23)6-15(7-14)19(28)21-16(10-24)11-25;1-20(2,3)18(27)13-6-12(17(26)5-4-15(24)10-22)7-14(8-13)19(28)21-9-16(25)11-23;1-15(2,3)11(20)5-4-6-12(21)16-7-9(18)13(22)14(23)10(19)8-17;1-12(2,3)9(17)6-20-13-4-7(15)10(18)11(19)8(16)5-14;1-12(2,3)10(16)5-4-6-11(17)13-7-9(15)8-14/h19-23,26H,5-17H2,1-4H3,(H,41,55)(H,42,56)(H,49,50)(H,51,52)(H,53,54)(H,58,59)(H4,38,39,40);17-19,21-23,28-29,37,40-41,47-48H,5-15H2,1-4H3,(H,34,43)(H,35,49)(H,45,46)(H,51,52);5-7,12,16,22-25H,4,8-11H2,1-3H3,(H,21,28);6-8,15-16,22-25H,4-5,9-11H2,1-3H3,(H,21,28);9-10,13-14,17-19,22-23H,4-8H2,1-3H3,(H,16,21);4,7-8,10-11,14-16,18-19H,5-6H2,1-3H3;9,14-15H,4-8H2,1-3H3,(H,13,17)/b;;;;;13-4+;/t19-,20-,21-,22-,23-,26?;17-,18+,19+,21+,22-,23?,28-,29-;;;9-,10+,13+,14+;7-,8?,10-,11-;/m01..01./s1
InChIKeyXONRAIBGAZMHMX-YQFIQGJDSA-N
XLogP-6.38
TPSA1362.08 Ų
H-Bond Donors41
H-Bond Acceptors62
Rotatable Bonds99
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003313.71
LogP ≤ 5-6.38
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1062

Analyze (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one with MolForge

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Related Compounds

4-amino-6,6-dimethyl-5-oxoheptanoic acid;4-amino-10-hydroxy-9-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(3,3-dimethyl-2-oxobutyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(9,9-dimethyl-4,8-dioxodecoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one;3-hydroxy-N-[10-hydroxy-9-(hydroxymethyl)-2,2-dimethyl-3,7-dioxodecan-4-yl]-2-(hydroxymethyl)propanamide
CID 172944759
(3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 158383716
CID 159979470
CID 159979470
(2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
CID 122551569
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 131977464
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid
CID 158775307
(3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea
CID 160543459
(4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid
CID 159611929
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145156550
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 159141266
(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 162091892
7-[[2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]carbamoyl]-4-[[5-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-7-carboxy-4-oxo-2-[3-oxo-3-(2,3,4,5,6-pentahydroxyhexylamino)propyl]heptanoyl]amino]-5,10-dioxo-10-(2,3,4,5,6-pentahydroxyhexylamino)decanoic acid
CID 169427433

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one?
The IUPAC name of (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one (CID 172921128) is (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one.
What is the SMILES notation for (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one?
The canonical SMILES for (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one is CC(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)C(C)(C)C)C1=O)C(=O)O.CC(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)C(C)(C)C)C1=O)C(=O)O.CC(C)(C)C(=O)CCCC(=O)NCC(O)CO.CC(C)(C)C(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(C)(C)C(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)C(O)CO.CC(C)(C)C(=O)c1cc(C(=O)CC(CO)CO)cc(C(=O)NC(CO)CO)c1.CC(C)(C)C(=O)c1cc(C(=O)CCC(O)CO)cc(C(=O)NCC(O)CO)c1.
What is the InChIKey of (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one?
The InChIKey is XONRAIBGAZMHMX-YQFIQGJDSA-N. The full InChI is InChI=1S/C37H54N6O16S.C33H51N3O16S.2C20H29NO7.C15H29NO7.C12H23NO7.C12H23NO4/c1-18(44)10-19(13-29(49)50)32(55)41-22(6-5-8-40-36(38)39)24(45)11-20(14-30(51)52)33(56)42-23(15-31(53)54)25(46)12-21(35(58)59)17-60-26-16-28(48)43(34(26)57)9-7-27(47)37(2,3)4;1-16(38)9-17(5-6-25(43)34-13-21(40)28(47)29(48)22(41)14-37)30(49)35-19(11-27(45)46)20(39)10-18(32(51)52)15-53-23-12-26(44)36(31(23)50)8-7-24(42)33(2,3)4;1-20(2,3)18(27)14-5-13(17(26)4-12(8-22)9-23)6-15(7-14)19(28)21-16(10-24)11-25;1-20(2,3)18(27)13-6-12(17(26)5-4-15(24)10-22)7-14(8-13)19(28)21-9-16(25)11-23;1-15(2,3)11(20)5-4-6-12(21)16-7-9(18)13(22)14(23)10(19)8-17;1-12(2,3)9(17)6-20-13-4-7(15)10(18)11(19)8(16)5-14;1-12(2,3)10(16)5-4-6-11(17)13-7-9(15)8-14/h19-23,26H,5-17H2,1-4H3,(H,41,55)(H,42,56)(H,49,50)(H,51,52)(H,53,54)(H,58,59)(H4,38,39,40);17-19,21-23,28-29,37,40-41,47-48H,5-15H2,1-4H3,(H,34,43)(H,35,49)(H,45,46)(H,51,52);5-7,12,16,22-25H,4,8-11H2,1-3H3,(H,21,28);6-8,15-16,22-25H,4-5,9-11H2,1-3H3,(H,21,28);9-10,13-14,17-19,22-23H,4-8H2,1-3H3,(H,16,21);4,7-8,10-11,14-16,18-19H,5-6H2,1-3H3;9,14-15H,4-8H2,1-3H3,(H,13,17)/b;;;;;13-4+;/t19-,20-,21-,22-,23-,26?;17-,18+,19+,21+,22-,23?,28-,29-;;;9-,10+,13+,14+;7-,8?,10-,11-;/m01..01./s1.
What are the key properties of (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one?
(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one has a molecular weight of 3313.71 g/mol, XLogP of -6.38, 99 rotatable bonds, 41 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-5-[[(2S)-2-(carboxymethyl)-4-oxopentanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;(2R,5S)-2-[[1-(4,4-dimethyl-3-oxopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxo-5-[[(2R)-5-oxo-2-(2-oxopropyl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]heptanedioic acid;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one is sourced from PubChem (CID 172921128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).