2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C72H116N14O41S2 — CID 168511148

IUPAC2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CSCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)C(NC(C)=O)C3O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CSCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)OC(CO)C(O)C1O
InChIInChI=1S/C72H116N14O41S2/c1-23(57(100)85-35(67(114)115)11-13-43(95)83-37(21-128-19-33(73)65(110)111)61(104)77-25(3)63(106)107)75-59(102)27(5)119-55-47(81-31(9)93)69(118)121-41(17-89)53(55)126-71-46(80-30(8)92)51(99)52(40(16-88)123-71)125-72-48(82-32(10)94)56(54(42(18-90)124-72)127-70-45(79-29(7)91)50(98)49(97)39(15-87)122-70)120-28(6)60(103)76-24(2)58(101)86-36(68(116)117)12-14-44(96)84-38(22-129-20-34(74)66(112)113)62(105)78-26(4)64(108)109/h23-28,33-42,45-56,69-72,87-90,97-99,118H,11-22,73-74H2,1-10H3,(H,75,102)(H,76,103)(H,77,104)(H,78,105)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,100)(H,86,101)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)
InChIKeyURSNGFDVIQQTCM-UHFFFAOYSA-N
MW1897.91 g/mol
LogP-14.20
Rot. Bonds52

About 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 168511148) has the molecular formula C72H116N14O41S2 and a molecular weight of 1897.91 g/mol. Its IUPAC name is 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID168511148
Molecular FormulaC72H116N14O41S2
Molecular Weight1897.91 g/mol
Exact Mass1896.69
IUPAC Name2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CSCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)C(NC(C)=O)C3O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CSCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)OC(CO)C(O)C1O
InChIInChI=1S/C72H116N14O41S2/c1-23(57(100)85-35(67(114)115)11-13-43(95)83-37(21-128-19-33(73)65(110)111)61(104)77-25(3)63(106)107)75-59(102)27(5)119-55-47(81-31(9)93)69(118)121-41(17-89)53(55)126-71-46(80-30(8)92)51(99)52(40(16-88)123-71)125-72-48(82-32(10)94)56(54(42(18-90)124-72)127-70-45(79-29(7)91)50(98)49(97)39(15-87)122-70)120-28(6)60(103)76-24(2)58(101)86-36(68(116)117)12-14-44(96)84-38(22-129-20-34(74)66(112)113)62(105)78-26(4)64(108)109/h23-28,33-42,45-56,69-72,87-90,97-99,118H,11-22,73-74H2,1-10H3,(H,75,102)(H,76,103)(H,77,104)(H,78,105)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,100)(H,86,101)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)
InChIKeyURSNGFDVIQQTCM-UHFFFAOYSA-N
XLogP-14.20
TPSA869.95 Ų
H-Bond Donors28
H-Bond Acceptors39
Rotatable Bonds52
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.91
LogP ≤ 5-14.20
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1039

Analyze 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid
CID 168511074
(6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
CID 101490317
(2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6-aminoheptanedioic acid
CID 172880178
(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-6-aminoheptanedioic acid
CID 52940130
(2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101471531
2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 168511109
(2R)-2-[[(2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 5288891
6-[[4-[2-[2-[3-acetamido-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-7-[[1-[[5-[[4-[2-[2-[3-acetamido-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-1-carboxy-6-(1-carboxyethylamino)-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-2-amino-7-oxoheptanoic acid
CID 168511220
6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(carboxymethylamino)-7-oxoheptanoic acid
CID 168511253
2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid
CID 168511093
2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[6-[[3-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[(3,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 168511234
2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[6-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 168511186

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 168511148) is 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CSCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)C(NC(C)=O)C3O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CSCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)OC(CO)C(O)C1O.
What is the InChIKey of 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is URSNGFDVIQQTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H116N14O41S2/c1-23(57(100)85-35(67(114)115)11-13-43(95)83-37(21-128-19-33(73)65(110)111)61(104)77-25(3)63(106)107)75-59(102)27(5)119-55-47(81-31(9)93)69(118)121-41(17-89)53(55)126-71-46(80-30(8)92)51(99)52(40(16-88)123-71)125-72-48(82-32(10)94)56(54(42(18-90)124-72)127-70-45(79-29(7)91)50(98)49(97)39(15-87)122-70)120-28(6)60(103)76-24(2)58(101)86-36(68(116)117)12-14-44(96)84-38(22-129-20-34(74)66(112)113)62(105)78-26(4)64(108)109/h23-28,33-42,45-56,69-72,87-90,97-99,118H,11-22,73-74H2,1-10H3,(H,75,102)(H,76,103)(H,77,104)(H,78,105)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,100)(H,86,101)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117).
What are the key properties of 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1897.91 g/mol, XLogP of -14.20, 52 rotatable bonds, 28 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[4-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168511148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).