2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

C46H89N9O32 — CID 59005250

IUPAC2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)N(CCNOCC(O)C(O)C(O)C(O)CO)CCNOCC(O)C(O)C(O)C(O)CO)CCN(CC(=O)O)CC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C46H89N9O32/c56-18-24(60)35(74)39(78)28(64)22-86-49-3-7-55(8-4-50-87-23-29(65)40(79)36(75)25(61)19-57)31(67)14-53(17-34(72)73)12-10-51(15-32(68)69)9-11-52(16-33(70)71)13-30(66)54(5-1-47-45(84)43(82)41(80)37(76)26(62)20-58)6-2-48-46(85)44(83)42(81)38(77)27(63)21-59/h24-29,35-44,49-50,56-65,74-83H,1-23H2,(H,47,84)(H,48,85)(H,68,69)(H,70,71)(H,72,73)
InChIKeyARENZPYEZVEBJF-UHFFFAOYSA-N
MW1280.25 g/mol
LogP-18.18
Rot. Bonds52

About 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 59005250) has the molecular formula C46H89N9O32 and a molecular weight of 1280.25 g/mol. Its IUPAC name is 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID59005250
Molecular FormulaC46H89N9O32
Molecular Weight1280.25 g/mol
Exact Mass1279.56
IUPAC Name2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)N(CCNOCC(O)C(O)C(O)C(O)CO)CCNOCC(O)C(O)C(O)C(O)CO)CCN(CC(=O)O)CC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C46H89N9O32/c56-18-24(60)35(74)39(78)28(64)22-86-49-3-7-55(8-4-50-87-23-29(65)40(79)36(75)25(61)19-57)31(67)14-53(17-34(72)73)12-10-51(15-32(68)69)9-11-52(16-33(70)71)13-30(66)54(5-1-47-45(84)43(82)41(80)37(76)26(62)20-58)6-2-48-46(85)44(83)42(81)38(77)27(63)21-59/h24-29,35-44,49-50,56-65,74-83H,1-23H2,(H,47,84)(H,48,85)(H,68,69)(H,70,71)(H,72,73)
InChIKeyARENZPYEZVEBJF-UHFFFAOYSA-N
XLogP-18.18
TPSA667.56 Ų
H-Bond Donors27
H-Bond Acceptors34
Rotatable Bonds52
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.25
LogP ≤ 5-18.18
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[[2-[bis[2-[[(2S,3R,4S)-2,3,4,6-tetrahydroxyhexanoyl]amino]ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[[(2S,3R,4S)-2,3,4,6-tetrahydroxyhexanoyl]amino]ethyl-[2-[[(2R,3R,4S)-2,3,4,6-tetrahydroxyhexanoyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]acetic acid
CID 44554215
2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
CID 58472211
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2R,3S,4R,5R)-N-[2-[3-[2-[bis[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]propyl]amino]propanoylamino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 102354961
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid
CID 11542740
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 13453814
2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060
2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 25066034

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 59005250) is 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)N(CCNOCC(O)C(O)C(O)C(O)CO)CCNOCC(O)C(O)C(O)C(O)CO)CCN(CC(=O)O)CC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is ARENZPYEZVEBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89N9O32/c56-18-24(60)35(74)39(78)28(64)22-86-49-3-7-55(8-4-50-87-23-29(65)40(79)36(75)25(61)19-57)31(67)14-53(17-34(72)73)12-10-51(15-32(68)69)9-11-52(16-33(70)71)13-30(66)54(5-1-47-45(84)43(82)41(80)37(76)26(62)20-58)6-2-48-46(85)44(83)42(81)38(77)27(63)21-59/h24-29,35-44,49-50,56-65,74-83H,1-23H2,(H,47,84)(H,48,85)(H,68,69)(H,70,71)(H,72,73).
What are the key properties of 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1280.25 g/mol, XLogP of -18.18, 52 rotatable bonds, 27 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59005250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).