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

C51H88N8O31S2 — CID 169427433

IUPAC7-[[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
SMILESNC(CSSCC(NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)CC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)CC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)O)C(=O)O
InChIInChI=1S/C51H88N8O31S2/c52-23(3-8-38(73)56-15-32(67)43(80)46(83)35(70)18-62)49(86)58-26(5-10-40(76)77)29(64)11-21(1-6-36(71)54-13-30(65)41(78)44(81)33(68)16-60)47(84)57-25(4-9-39(74)75)28(63)12-22(2-7-37(72)55-14-31(66)42(79)45(82)34(69)17-61)48(85)59-27(51(89)90)20-92-91-19-24(53)50(87)88/h21-27,30-35,41-46,60-62,65-70,78-83H,1-20,52-53H2,(H,54,71)(H,55,72)(H,56,73)(H,57,84)(H,58,86)(H,59,85)(H,74,75)(H,76,77)(H,87,88)(H,89,90)
InChIKeyMJOZKZMDKKYNBU-UHFFFAOYSA-N
MW1373.42 g/mol
LogP-12.48
Rot. Bonds52

About 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

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 (PubChem CID 169427433) has the molecular formula C51H88N8O31S2 and a molecular weight of 1373.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID169427433
Molecular FormulaC51H88N8O31S2
Molecular Weight1373.42 g/mol
Exact Mass1372.50
IUPAC Name7-[[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
SMILESNC(CSSCC(NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)CC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)CC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)O)C(=O)O
InChIInChI=1S/C51H88N8O31S2/c52-23(3-8-38(73)56-15-32(67)43(80)46(83)35(70)18-62)49(86)58-26(5-10-40(76)77)29(64)11-21(1-6-36(71)54-13-30(65)41(78)44(81)33(68)16-60)47(84)57-25(4-9-39(74)75)28(63)12-22(2-7-37(72)55-14-31(66)42(79)45(82)34(69)17-61)48(85)59-27(51(89)90)20-92-91-19-24(53)50(87)88/h21-27,30-35,41-46,60-62,65-70,78-83H,1-20,52-53H2,(H,54,71)(H,55,72)(H,56,73)(H,57,84)(H,58,86)(H,59,85)(H,74,75)(H,76,77)(H,87,88)(H,89,90)
InChIKeyMJOZKZMDKKYNBU-UHFFFAOYSA-N
XLogP-12.48
TPSA713.43 Ų
H-Bond Donors27
H-Bond Acceptors31
Rotatable Bonds52
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.42
LogP ≤ 5-12.48
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-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]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 157342847
2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid
CID 90477669
(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
(4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 160968545
(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
2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 54316714
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-(methyldisulfanyl)ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 159480014
(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
CID 157337806
(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 91616464
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698681
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(CSSCC(NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)CC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)CC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is MJOZKZMDKKYNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H88N8O31S2/c52-23(3-8-38(73)56-15-32(67)43(80)46(83)35(70)18-62)49(86)58-26(5-10-40(76)77)29(64)11-21(1-6-36(71)54-13-30(65)41(78)44(81)33(68)16-60)47(84)57-25(4-9-39(74)75)28(63)12-22(2-7-37(72)55-14-31(66)42(79)45(82)34(69)17-61)48(85)59-27(51(89)90)20-92-91-19-24(53)50(87)88/h21-27,30-35,41-46,60-62,65-70,78-83H,1-20,52-53H2,(H,54,71)(H,55,72)(H,56,73)(H,57,84)(H,58,86)(H,59,85)(H,74,75)(H,76,77)(H,87,88)(H,89,90).
What are the key properties of 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?
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 has a molecular weight of 1373.42 g/mol, XLogP of -12.48, 52 rotatable bonds, 27 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169427433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).