2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)

C88H137N17O48S — CID 159214528

IUPAC2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)
SMILESCC(C)COC(=O)CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.CC(CN(CC(=O)O)CC(Cc1ccc(SC#N)cc1)N(C)CC(=O)O)N(CC(=O)O)CC(=O)O.CN(CC(=O)O)C(CCCCN)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=C(O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.O=C=O.O=C=O
InChIInChI=1S/C22H30N4O8S.C19H33N3O10.C17H32N4O8.C14H23N3O10.C14H19N3O8.2CO2/c1-15(26(12-21(31)32)13-22(33)34)8-25(11-20(29)30)9-17(24(2)10-19(27)28)7-16-3-5-18(6-4-16)35-14-23;1-14(2)13-32-19(31)3-4-20(9-15(23)24)5-6-21(10-16(25)26)7-8-22(11-17(27)28)12-18(29)30;1-19(9-14(22)23)13(4-2-3-5-18)8-20(10-15(24)25)6-7-21(11-16(26)27)12-17(28)29;18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17;2*2-1-3/h3-6,15,17H,7-13H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);14H,3-13H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);13H,2-12,18H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29);1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-9H2,(H,18,19);;
InChIKeyKQXABJLZQXMOLA-UHFFFAOYSA-N
MW2233.20 g/mol
LogP-9.10
Rot. Bonds78

About 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)

2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide) (PubChem CID 159214528) has the molecular formula C88H137N17O48S and a molecular weight of 2233.20 g/mol. Its IUPAC name is 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide).

Molecular Properties

Compound Name2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)
PubChem CID159214528
Molecular FormulaC88H137N17O48S
Molecular Weight2233.20 g/mol
Exact Mass2231.85
IUPAC Name2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)
SMILESCC(C)COC(=O)CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.CC(CN(CC(=O)O)CC(Cc1ccc(SC#N)cc1)N(C)CC(=O)O)N(CC(=O)O)CC(=O)O.CN(CC(=O)O)C(CCCCN)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=C(O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.O=C=O.O=C=O
InChIInChI=1S/C22H30N4O8S.C19H33N3O10.C17H32N4O8.C14H23N3O10.C14H19N3O8.2CO2/c1-15(26(12-21(31)32)13-22(33)34)8-25(11-20(29)30)9-17(24(2)10-19(27)28)7-16-3-5-18(6-4-16)35-14-23;1-14(2)13-32-19(31)3-4-20(9-15(23)24)5-6-21(10-16(25)26)7-8-22(11-17(27)28)12-18(29)30;1-19(9-14(22)23)13(4-2-3-5-18)8-20(10-15(24)25)6-7-21(11-16(26)27)12-17(28)29;18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17;2*2-1-3/h3-6,15,17H,7-13H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);14H,3-13H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);13H,2-12,18H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29);1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-9H2,(H,18,19);;
InChIKeyKQXABJLZQXMOLA-UHFFFAOYSA-N
XLogP-9.10
TPSA951.13 Ų
H-Bond Donors19
H-Bond Acceptors48
Rotatable Bonds78
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002233.20
LogP ≤ 5-9.10
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide) with MolForge

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Related Compounds

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid
CID 159214529
2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride
CID 5487398
2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid
CID 87106569
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 166074897
2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid
CID 178091827
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 163828787
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)?
The IUPAC name of 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide) (CID 159214528) is 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide).
What is the SMILES notation for 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)?
The canonical SMILES for 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide) is CC(C)COC(=O)CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.CC(CN(CC(=O)O)CC(Cc1ccc(SC#N)cc1)N(C)CC(=O)O)N(CC(=O)O)CC(=O)O.CN(CC(=O)O)C(CCCCN)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.O=C(O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.O=C=O.O=C=O.
What is the InChIKey of 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)?
The InChIKey is KQXABJLZQXMOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O8S.C19H33N3O10.C17H32N4O8.C14H23N3O10.C14H19N3O8.2CO2/c1-15(26(12-21(31)32)13-22(33)34)8-25(11-20(29)30)9-17(24(2)10-19(27)28)7-16-3-5-18(6-4-16)35-14-23;1-14(2)13-32-19(31)3-4-20(9-15(23)24)5-6-21(10-16(25)26)7-8-22(11-17(27)28)12-18(29)30;1-19(9-14(22)23)13(4-2-3-5-18)8-20(10-15(24)25)6-7-21(11-16(26)27)12-17(28)29;18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17;2*2-1-3/h3-6,15,17H,7-13H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);14H,3-13H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);13H,2-12,18H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29);1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-9H2,(H,18,19);;.
What are the key properties of 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide)?
2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide) has a molecular weight of 2233.20 g/mol, XLogP of -9.10, 78 rotatable bonds, 19 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-1-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexan-2-yl]-methylamino]acetic acid;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid;2-[[1-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propan-2-yl]-methylamino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;bis(carbon dioxide) is sourced from PubChem (CID 159214528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).