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

C46H85N9O28 — CID 44554215

IUPAC2-[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
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)N(CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCN(CC(=O)O)CC(=O)N(CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCNC(=O)[C@H](O)[C@H](O)[C@@H](O)CCO
InChIInChI=1S/C46H85N9O28/c56-17-1-26(60)35(72)39(76)43(80)47-5-9-54(10-6-48-44(81)40(77)36(73)27(61)2-18-57)30(64)21-52(24-33(68)69)15-13-51(23-32(66)67)14-16-53(25-34(70)71)22-31(65)55(11-7-49-45(82)41(78)37(74)28(62)3-19-58)12-8-50-46(83)42(79)38(75)29(63)4-20-59/h26-29,35-42,56-63,72-79H,1-25H2,(H,47,80)(H,48,81)(H,49,82)(H,50,83)(H,66,67)(H,68,69)(H,70,71)/t26-,27-,28-,29-,35+,36+,37+,38+,39-,40-,41-,42+/m0/s1
InChIKeyKCEHKKVWUMGBGL-DZFBHPSFSA-N
MW1212.22 g/mol
LogP-14.87
Rot. Bonds48

About 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

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 (PubChem CID 44554215) has the molecular formula C46H85N9O28 and a molecular weight of 1212.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID44554215
Molecular FormulaC46H85N9O28
Molecular Weight1212.22 g/mol
Exact Mass1211.55
IUPAC Name2-[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
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)N(CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCN(CC(=O)O)CC(=O)N(CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCNC(=O)[C@H](O)[C@H](O)[C@@H](O)CCO
InChIInChI=1S/C46H85N9O28/c56-17-1-26(60)35(72)39(76)43(80)47-5-9-54(10-6-48-44(81)40(77)36(73)27(61)2-18-57)30(64)21-52(24-33(68)69)15-13-51(23-32(66)67)14-16-53(25-34(70)71)22-31(65)55(11-7-49-45(82)41(78)37(74)28(62)3-19-58)12-8-50-46(83)42(79)38(75)29(63)4-20-59/h26-29,35-42,56-63,72-79H,1-25H2,(H,47,80)(H,48,81)(H,49,82)(H,50,83)(H,66,67)(H,68,69)(H,70,71)/t26-,27-,28-,29-,35+,36+,37+,38+,39-,40-,41-,42+/m0/s1
InChIKeyKCEHKKVWUMGBGL-DZFBHPSFSA-N
XLogP-14.87
TPSA602.32 Ų
H-Bond Donors23
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.22
LogP ≤ 5-14.87
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1028

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 59126070
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 10278870
2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 13453814
hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173154313
3-[carboxymethyl-[2-(dipropylamino)-2-oxoethyl]amino]propanoic acid
CID 82327106
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
disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;hydride;iron
CID 173090739
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;propane-1,2,3-triol
CID 173081220
2-[bis[2-(dipropylamino)-2-oxoethyl]amino]acetic acid
CID 138501380
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
Ca-DTPA
CID 86735184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN(CCN(CC(=O)O)CC(=O)N(CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCN(CC(=O)O)CC(=O)N(CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CCO)CCNC(=O)[C@H](O)[C@H](O)[C@@H](O)CCO.
What is the InChIKey of 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?
The InChIKey is KCEHKKVWUMGBGL-DZFBHPSFSA-N. The full InChI is InChI=1S/C46H85N9O28/c56-17-1-26(60)35(72)39(76)43(80)47-5-9-54(10-6-48-44(81)40(77)36(73)27(61)2-18-57)30(64)21-52(24-33(68)69)15-13-51(23-32(66)67)14-16-53(25-34(70)71)22-31(65)55(11-7-49-45(82)41(78)37(74)28(62)3-19-58)12-8-50-46(83)42(79)38(75)29(63)4-20-59/h26-29,35-42,56-63,72-79H,1-25H2,(H,47,80)(H,48,81)(H,49,82)(H,50,83)(H,66,67)(H,68,69)(H,70,71)/t26-,27-,28-,29-,35+,36+,37+,38+,39-,40-,41-,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1212.22 g/mol, XLogP of -14.87, 48 rotatable bonds, 23 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44554215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).