2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

C36H56N6O27 — CID 57259658

IUPAC2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)OC[C@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H](O)[C@H](O)CO)CC(=O)O
InChIInChI=1S/C36H56N6O27/c43-19-21(44)35(66)36(69-34(65)18-42(15-31(61)62)6-3-39(11-27(53)54)12-28(55)56)22(68-33(64)17-41(14-30(59)60)5-2-38(9-25(49)50)10-26(51)52)20-67-32(63)16-40(13-29(57)58)4-1-37(7-23(45)46)8-24(47)48/h21-22,35-36,43-44,66H,1-20H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t21-,22+,35-,36-/m1/s1
InChIKeyJFPCSACHVRSAKH-AQLWNFEFSA-N
MW1004.86 g/mol
LogP-8.36
Rot. Bonds41

About 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 57259658) has the molecular formula C36H56N6O27 and a molecular weight of 1004.86 g/mol. Its IUPAC name is 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID57259658
Molecular FormulaC36H56N6O27
Molecular Weight1004.86 g/mol
Exact Mass1004.32
IUPAC Name2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)OC[C@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H](O)[C@H](O)CO)CC(=O)O
InChIInChI=1S/C36H56N6O27/c43-19-21(44)35(66)36(69-34(65)18-42(15-31(61)62)6-3-39(11-27(53)54)12-28(55)56)22(68-33(64)17-41(14-30(59)60)5-2-38(9-25(49)50)10-26(51)52)20-67-32(63)16-40(13-29(57)58)4-1-37(7-23(45)46)8-24(47)48/h21-22,35-36,43-44,66H,1-20H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t21-,22+,35-,36-/m1/s1
InChIKeyJFPCSACHVRSAKH-AQLWNFEFSA-N
XLogP-8.36
TPSA494.73 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.86
LogP ≤ 5-8.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid
CID 18390944
sodium;2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;hydride
CID 173065893
[(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate
CID 54363619
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]ethyl]amino]ethyl]amino]acetic acid
CID 118437269
2-[carboxymethyl-[2-[carboxymethyl-[2-[2-(2-hydroxypropoxy)propoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 87901439
2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium
CID 87369697
4-[(2S,3S,4R,5R)-2,3-bis(3-carboxyprop-2-enoyloxy)-4,5,6-trihydroxyhexoxy]-4-oxobut-2-enoic acid
CID 91449850
2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
CID 54349209
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;propane-1,2,3-triol
CID 173081220
diazanium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dibromide
CID 172753186
magnesium;2-[2-[(2-aminooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
CID 173414886

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (CID 57259658) is 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)OC[C@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H](O)[C@H](O)CO)CC(=O)O.
What is the InChIKey of 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is JFPCSACHVRSAKH-AQLWNFEFSA-N. The full InChI is InChI=1S/C36H56N6O27/c43-19-21(44)35(66)36(69-34(65)18-42(15-31(61)62)6-3-39(11-27(53)54)12-28(55)56)22(68-33(64)17-41(14-30(59)60)5-2-38(9-25(49)50)10-26(51)52)20-67-32(63)16-40(13-29(57)58)4-1-37(7-23(45)46)8-24(47)48/h21-22,35-36,43-44,66H,1-20H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t21-,22+,35-,36-/m1/s1.
What are the key properties of 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 1004.86 g/mol, XLogP of -8.36, 41 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 57259658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).