2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane

C182H356N24O64 — CID 167575880

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane
SMILESCC(C)(C)CCCOCCC(=O)O.CC(C)(C)CCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)CCCOCCO.CC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)CC(CO)CO.CC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)O.CC(C)(C)NC(CCC(=O)O)C(=O)O.CC(C)(C)NC(CO)CO.CC(C)(C)NC(O)(CO)CO.CC(C)(C)NCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)NCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.CC(C)(C)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CCC.CCNc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.COCCOCCCC(C)(C)C
InChIInChI=1S/C25H47N5O8.C23H43N5O7.C23H34N4O10.C17H33NO6.C16H30N4O7.C13H25NO5.C10H23NO5.C10H20O3.C10H22O2.C9H17NO4.C9H20O2.C7H17NO3.C7H17NO2.C3H8/c1-25(2,3)5-4-15-38-16-6-26-21(31)17-27-7-9-28(18-22(32)33)11-13-30(20-24(36)37)14-12-29(10-8-27)19-23(34)35;1-23(2,3)24-6-4-5-19(29)15-25-7-9-26(16-20(30)31)11-13-28(18-22(34)35)14-12-27(10-8-25)17-21(32)33;1-2-24-17-5-3-16(4-6-17)9-18(27(14-22(34)35)15-23(36)37)10-25(11-19(28)29)7-8-26(12-20(30)31)13-21(32)33;1-17(2,3)18-15(16(24)7-13(10-21)11-22)5-4-14(23)6-12(8-19)9-20;1-16(2,3)18-5-4-17-12(21)8-19(9-13(22)23)6-7-20(10-14(24)25)11-15(26)27;1-13(2,3)14-11(12(18)19)5-4-10(17)6-9(7-15)8-16;1-10(2,3)11-4-6(13)8(15)9(16)7(14)5-12;1-10(2,3)6-4-7-13-8-5-9(11)12;1-10(2,3)6-5-7-12-9-8-11-4;1-9(2,3)10-6(8(13)14)4-5-7(11)12;1-9(2,3)5-4-7-11-8-6-10;1-6(2,3)8-7(11,4-9)5-10;1-7(2,3)8-6(4-9)5-10;1-3-2/h4-20H2,1-3H3,(H,26,31)(H,32,33)(H,34,35)(H,36,37);24H,4-18H2,1-3H3,(H,30,31)(H,32,33)(H,34,35);3-6,18,24H,2,7-15H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37);12-13,15,18-22H,4-11H2,1-3H3;18H,4-11H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)(H,26,27);9,11,14-16H,4-8H2,1-3H3,(H,18,19);6-9,11-16H,4-5H2,1-3H3;4-8H2,1-3H3,(H,11,12);5-9H2,1-4H3;6,10H,4-5H2,1-3H3,(H,11,12)(H,13,14);10H,4-8H2,1-3H3;8-11H,4-5H2,1-3H3;6,8-10H,4-5H2,1-3H3;3H2,1-2H3/t;;;;;;6-,7+,8+,9+;;;;;;;/m......0......./s1
InChIKeyGNFBFPMNLZLVCD-UTIPQMHKSA-N
MW3904.95 g/mol
LogP1.43
Rot. Bonds116

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane (PubChem CID 167575880) has the molecular formula C182H356N24O64 and a molecular weight of 3904.95 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane
PubChem CID167575880
Molecular FormulaC182H356N24O64
Molecular Weight3904.95 g/mol
Exact Mass3902.53
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane
SMILESCC(C)(C)CCCOCCC(=O)O.CC(C)(C)CCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)CCCOCCO.CC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)CC(CO)CO.CC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)O.CC(C)(C)NC(CCC(=O)O)C(=O)O.CC(C)(C)NC(CO)CO.CC(C)(C)NC(O)(CO)CO.CC(C)(C)NCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)NCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.CC(C)(C)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CCC.CCNc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.COCCOCCCC(C)(C)C
InChIInChI=1S/C25H47N5O8.C23H43N5O7.C23H34N4O10.C17H33NO6.C16H30N4O7.C13H25NO5.C10H23NO5.C10H20O3.C10H22O2.C9H17NO4.C9H20O2.C7H17NO3.C7H17NO2.C3H8/c1-25(2,3)5-4-15-38-16-6-26-21(31)17-27-7-9-28(18-22(32)33)11-13-30(20-24(36)37)14-12-29(10-8-27)19-23(34)35;1-23(2,3)24-6-4-5-19(29)15-25-7-9-26(16-20(30)31)11-13-28(18-22(34)35)14-12-27(10-8-25)17-21(32)33;1-2-24-17-5-3-16(4-6-17)9-18(27(14-22(34)35)15-23(36)37)10-25(11-19(28)29)7-8-26(12-20(30)31)13-21(32)33;1-17(2,3)18-15(16(24)7-13(10-21)11-22)5-4-14(23)6-12(8-19)9-20;1-16(2,3)18-5-4-17-12(21)8-19(9-13(22)23)6-7-20(10-14(24)25)11-15(26)27;1-13(2,3)14-11(12(18)19)5-4-10(17)6-9(7-15)8-16;1-10(2,3)11-4-6(13)8(15)9(16)7(14)5-12;1-10(2,3)6-4-7-13-8-5-9(11)12;1-10(2,3)6-5-7-12-9-8-11-4;1-9(2,3)10-6(8(13)14)4-5-7(11)12;1-9(2,3)5-4-7-11-8-6-10;1-6(2,3)8-7(11,4-9)5-10;1-7(2,3)8-6(4-9)5-10;1-3-2/h4-20H2,1-3H3,(H,26,31)(H,32,33)(H,34,35)(H,36,37);24H,4-18H2,1-3H3,(H,30,31)(H,32,33)(H,34,35);3-6,18,24H,2,7-15H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37);12-13,15,18-22H,4-11H2,1-3H3;18H,4-11H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)(H,26,27);9,11,14-16H,4-8H2,1-3H3,(H,18,19);6-9,11-16H,4-5H2,1-3H3;4-8H2,1-3H3,(H,11,12);5-9H2,1-4H3;6,10H,4-5H2,1-3H3,(H,11,12)(H,13,14);10H,4-8H2,1-3H3;8-11H,4-5H2,1-3H3;6,8-10H,4-5H2,1-3H3;3H2,1-2H3/t;;;;;;6-,7+,8+,9+;;;;;;;/m......0......./s1
InChIKeyGNFBFPMNLZLVCD-UTIPQMHKSA-N
XLogP1.43
TPSA1338.33 Ų
H-Bond Donors46
H-Bond Acceptors68
Rotatable Bonds116
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003904.95
LogP ≤ 51.43
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane with MolForge

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Related Compounds

4-amino-6,6-dimethyl-5-oxoheptanoic acid;4-amino-10-hydroxy-9-(hydroxymethyl)-2,2-dimethyldecane-3,7-dione;2-[2-[2-[bis(carboxymethyl)amino]ethyl-(3,3-dimethyl-2-oxobutyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(9,9-dimethyl-4,8-dioxodecoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;3-(4,5-dihydroxypentanoyl)-N-(2,3-dihydroxypropyl)-5-(2,2-dimethylpropanoyl)benzamide;N-(1,3-dihydroxypropan-2-yl)-3-(2,2-dimethylpropanoyl)-5-[4-hydroxy-3-(hydroxymethyl)butanoyl]benzamide;N-(2,3-dihydroxypropyl)-6,6-dimethyl-5-oxoheptanamide;6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide;3,3-dimethyl-1-[(E)-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxybutan-2-one;3-hydroxy-N-[10-hydroxy-9-(hydroxymethyl)-2,2-dimethyl-3,7-dioxodecan-4-yl]-2-(hydroxymethyl)propanamide
CID 172944759
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane
CID 163477255
2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 159569925
(2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid
CID 162036519
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
CID 57215585
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162505425
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170919579
2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid
CID 175998877
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
CID 163645157
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 162505424
2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 162276168
(4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid
CID 167213275

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane (CID 167575880) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane is CC(C)(C)CCCOCCC(=O)O.CC(C)(C)CCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)CCCOCCO.CC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)CC(CO)CO.CC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)O.CC(C)(C)NC(CCC(=O)O)C(=O)O.CC(C)(C)NC(CO)CO.CC(C)(C)NC(O)(CO)CO.CC(C)(C)NCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)NCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.CC(C)(C)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CCC.CCNc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.COCCOCCCC(C)(C)C.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane?
The InChIKey is GNFBFPMNLZLVCD-UTIPQMHKSA-N. The full InChI is InChI=1S/C25H47N5O8.C23H43N5O7.C23H34N4O10.C17H33NO6.C16H30N4O7.C13H25NO5.C10H23NO5.C10H20O3.C10H22O2.C9H17NO4.C9H20O2.C7H17NO3.C7H17NO2.C3H8/c1-25(2,3)5-4-15-38-16-6-26-21(31)17-27-7-9-28(18-22(32)33)11-13-30(20-24(36)37)14-12-29(10-8-27)19-23(34)35;1-23(2,3)24-6-4-5-19(29)15-25-7-9-26(16-20(30)31)11-13-28(18-22(34)35)14-12-27(10-8-25)17-21(32)33;1-2-24-17-5-3-16(4-6-17)9-18(27(14-22(34)35)15-23(36)37)10-25(11-19(28)29)7-8-26(12-20(30)31)13-21(32)33;1-17(2,3)18-15(16(24)7-13(10-21)11-22)5-4-14(23)6-12(8-19)9-20;1-16(2,3)18-5-4-17-12(21)8-19(9-13(22)23)6-7-20(10-14(24)25)11-15(26)27;1-13(2,3)14-11(12(18)19)5-4-10(17)6-9(7-15)8-16;1-10(2,3)11-4-6(13)8(15)9(16)7(14)5-12;1-10(2,3)6-4-7-13-8-5-9(11)12;1-10(2,3)6-5-7-12-9-8-11-4;1-9(2,3)10-6(8(13)14)4-5-7(11)12;1-9(2,3)5-4-7-11-8-6-10;1-6(2,3)8-7(11,4-9)5-10;1-7(2,3)8-6(4-9)5-10;1-3-2/h4-20H2,1-3H3,(H,26,31)(H,32,33)(H,34,35)(H,36,37);24H,4-18H2,1-3H3,(H,30,31)(H,32,33)(H,34,35);3-6,18,24H,2,7-15H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37);12-13,15,18-22H,4-11H2,1-3H3;18H,4-11H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)(H,26,27);9,11,14-16H,4-8H2,1-3H3,(H,18,19);6-9,11-16H,4-5H2,1-3H3;4-8H2,1-3H3,(H,11,12);5-9H2,1-4H3;6,10H,4-5H2,1-3H3,(H,11,12)(H,13,14);10H,4-8H2,1-3H3;8-11H,4-5H2,1-3H3;6,8-10H,4-5H2,1-3H3;3H2,1-2H3/t;;;;;;6-,7+,8+,9+;;;;;;;/m......0......./s1.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane has a molecular weight of 3904.95 g/mol, XLogP of 1.43, 116 rotatable bonds, 46 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-(ethylamino)phenyl]propyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]amino]acetic acid;2-[4,7-bis(carboxymethyl)-10-[2-[2-(4,4-dimethylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione;(2R,3R,4R,5S)-6-(tert-butylamino)hexane-1,2,3,4,5-pentol;2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid;2-[4-[5-(tert-butylamino)-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-(tert-butylamino)pentanedioic acid;2-(tert-butylamino)propane-1,3-diol;2-(tert-butylamino)propane-1,2,3-triol;2-(4,4-dimethylpentoxy)ethanol;3-(4,4-dimethylpentoxy)propanoic acid;1-(2-methoxyethoxy)-4,4-dimethylpentane;propane is sourced from PubChem (CID 167575880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).