18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate

C194H295N29O85P-9 — CID 165078517

IUPAC18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate
SMILESC=C(CCC(=O)N(O)CCCCCNC(=O)c1ccc(CCCCCCCCCCCCCCCCCCOP(C)(=O)[O-])cc1)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O.CN(C)C1CCCCC1N(CC(=O)O)CC(CC(=O)[O-])N(CC(=O)O)CC(=O)O.CN(C)C1CCCCC1N(CC(=O)O)CC(Cc1ccc(C(=O)[O-])cc1)N(CC(=O)O)CC(=O)O.CN(C)CCN(CC(=O)O)CC(CC(=O)[O-])N(CC(=O)O)CC(=O)O.CN(C)CCN(CC(=O)O)CC(Cc1ccc(C(=O)[O-])cc1)N(CC(=O)O)CC(=O)O.CN(CCN(C)CC(=O)OC(=O)[O-])CCN(CC(=O)O)CC(=O)OC(=O)[O-].O=C(O)CN1CCCN2CCN(CC1)CC(Cc1ccc(C(=O)[O-])cc1)CN(CC(=O)O)CC2.O=C([O-])CC1CN2CCN(CCCN(CC(=O)O)CC2)CCN(CC(=O)O)C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C52H93N6O11P.C24H36N4O6.C24H35N3O8.C20H29N3O8.C18H32N4O6.C18H31N3O8.C14H23N3O10.C14H25N3O8.10CO2/c1-45(53-38-22-18-26-43-58(66)51(62)37-35-49(60)54-39-23-19-25-41-56(64)46(2)59)30-36-50(61)57(65)42-27-20-24-40-55-52(63)48-33-31-47(32-34-48)29-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-28-44-69-70(3,67)68;29-22(30)17-26-7-1-6-25-8-10-27(12-11-26)15-20(16-28(13-9-25)18-23(31)32)14-19-2-4-21(5-3-19)24(33)34;1-25(2)19-5-3-4-6-20(19)27(15-23(32)33)12-18(26(13-21(28)29)14-22(30)31)11-16-7-9-17(10-8-16)24(34)35;1-21(2)7-8-22(11-17(24)25)10-16(23(12-18(26)27)13-19(28)29)9-14-3-5-15(6-4-14)20(30)31;23-16(24)10-15-11-21-6-4-19(5-9-22(12-15)14-18(27)28)2-1-3-20(7-8-21)13-17(25)26;1-19(2)13-5-3-4-6-14(13)21(11-18(28)29)8-12(7-15(22)23)20(9-16(24)25)10-17(26)27;1-15(3-4-16(2)8-11(20)26-13(22)23)5-6-17(7-10(18)19)9-12(21)27-14(24)25;1-15(2)3-4-16(7-12(20)21)6-10(5-11(18)19)17(8-13(22)23)9-14(24)25;10*2-1-3/h31-34,53,64-66H,1,4-30,35-44H2,2-3H3,(H,54,60)(H,55,63)(H,67,68);2-5,20H,1,6-18H2,(H,29,30)(H,31,32)(H,33,34);7-10,18-20H,3-6,11-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35);3-6,16H,7-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31);15H,1-14H2,(H,23,24)(H,25,26)(H,27,28);12-14H,3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29);3-9H2,1-2H3,(H,18,19)(H,22,23)(H,24,25);10H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25);;;;;;;;;;/p-9
InChIKeyUSNFFFAFTUWOMU-UHFFFAOYSA-E
MW4424.59 g/mol
LogP-10.71
Rot. Bonds127

About 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate

18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate (PubChem CID 165078517) has the molecular formula C194H295N29O85P-9 and a molecular weight of 4424.59 g/mol. Its IUPAC name is 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate.

Molecular Properties

Compound Name18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate
PubChem CID165078517
Molecular FormulaC194H295N29O85P-9
Molecular Weight4424.59 g/mol
Exact Mass4421.94
IUPAC Name18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate
SMILESC=C(CCC(=O)N(O)CCCCCNC(=O)c1ccc(CCCCCCCCCCCCCCCCCCOP(C)(=O)[O-])cc1)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O.CN(C)C1CCCCC1N(CC(=O)O)CC(CC(=O)[O-])N(CC(=O)O)CC(=O)O.CN(C)C1CCCCC1N(CC(=O)O)CC(Cc1ccc(C(=O)[O-])cc1)N(CC(=O)O)CC(=O)O.CN(C)CCN(CC(=O)O)CC(CC(=O)[O-])N(CC(=O)O)CC(=O)O.CN(C)CCN(CC(=O)O)CC(Cc1ccc(C(=O)[O-])cc1)N(CC(=O)O)CC(=O)O.CN(CCN(C)CC(=O)OC(=O)[O-])CCN(CC(=O)O)CC(=O)OC(=O)[O-].O=C(O)CN1CCCN2CCN(CC1)CC(Cc1ccc(C(=O)[O-])cc1)CN(CC(=O)O)CC2.O=C([O-])CC1CN2CCN(CCCN(CC(=O)O)CC2)CCN(CC(=O)O)C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C52H93N6O11P.C24H36N4O6.C24H35N3O8.C20H29N3O8.C18H32N4O6.C18H31N3O8.C14H23N3O10.C14H25N3O8.10CO2/c1-45(53-38-22-18-26-43-58(66)51(62)37-35-49(60)54-39-23-19-25-41-56(64)46(2)59)30-36-50(61)57(65)42-27-20-24-40-55-52(63)48-33-31-47(32-34-48)29-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-28-44-69-70(3,67)68;29-22(30)17-26-7-1-6-25-8-10-27(12-11-26)15-20(16-28(13-9-25)18-23(31)32)14-19-2-4-21(5-3-19)24(33)34;1-25(2)19-5-3-4-6-20(19)27(15-23(32)33)12-18(26(13-21(28)29)14-22(30)31)11-16-7-9-17(10-8-16)24(34)35;1-21(2)7-8-22(11-17(24)25)10-16(23(12-18(26)27)13-19(28)29)9-14-3-5-15(6-4-14)20(30)31;23-16(24)10-15-11-21-6-4-19(5-9-22(12-15)14-18(27)28)2-1-3-20(7-8-21)13-17(25)26;1-19(2)13-5-3-4-6-14(13)21(11-18(28)29)8-12(7-15(22)23)20(9-16(24)25)10-17(26)27;1-15(3-4-16(2)8-11(20)26-13(22)23)5-6-17(7-10(18)19)9-12(21)27-14(24)25;1-15(2)3-4-16(7-12(20)21)6-10(5-11(18)19)17(8-13(22)23)9-14(24)25;10*2-1-3/h31-34,53,64-66H,1,4-30,35-44H2,2-3H3,(H,54,60)(H,55,63)(H,67,68);2-5,20H,1,6-18H2,(H,29,30)(H,31,32)(H,33,34);7-10,18-20H,3-6,11-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35);3-6,16H,7-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31);15H,1-14H2,(H,23,24)(H,25,26)(H,27,28);12-14H,3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29);3-9H2,1-2H3,(H,18,19)(H,22,23)(H,24,25);10H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25);;;;;;;;;;/p-9
InChIKeyUSNFFFAFTUWOMU-UHFFFAOYSA-E
XLogP-10.71
TPSA1664.87 Ų
H-Bond Donors23
H-Bond Acceptors92
Rotatable Bonds127
Heavy Atoms309
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004424.59
LogP ≤ 5-10.71
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1092

Analyze 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-(propan-2-ylamino)pentanoic acid;hexakis(carbon dioxide);2-[[1-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]-4-methylpentan-2-yl]-ethylamino]acetic acid;2-[[1-[carboxymethyl-[2-(dimethylamino)ethyl]amino]-4-methylpentan-2-yl]-ethylamino]acetic acid;2-[11-(carboxymethyl)-13-(2-methylpropyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;2-[2-[methyl-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]ethyl]amino]ethyl-(2-oxo-2-propan-2-yloxyethyl)amino]acetic acid;2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 158973747
N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane
CID 161271984
[19-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylamino]-19-oxononadecoxy]-methylphosphinate;4-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]benzoic acid;4,5-bis[(2-sulfanylacetyl)amino]pentanoylcarbamic acid;6-[[[3-carboxy-2-[(6-carboxy-2-pyridinyl)methylamino]propyl]amino]methyl]pyridine-2-carboxylic acid;6-[[[3-(4-carboxyphenyl)-2-[(6-carboxy-2-pyridinyl)methylamino]propyl]amino]methyl]pyridine-2-carboxylic acid;methane
CID 164980548
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid
CID 129093130
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 101359922
[19-[5-[4-[[[4-[[acetyl(hydroxy)amino]methylamino]-4-oxobutanoyl]-hydroxyamino]methylamino]pent-4-enoyl-hydroxyamino]pentylamino]-19-oxononadecyl] 2-(trimethylazaniumyl)ethyl phosphate;3,4-bis[(6-carboxy-2-pyridinyl)methylamino]butanoate;4-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl]benzoate;4-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]benzoate;N-[4,5-bis[(2-sulfanylacetyl)amino]pentanoyl]carbamate
CID 159470941
N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide
CID 163630856
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid
CID 58835800
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
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
CID 57215585
2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
CID 154946317

Frequently Asked Questions

What is the IUPAC name of 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate?
The IUPAC name of 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate (CID 165078517) is 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate.
What is the SMILES notation for 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate?
The canonical SMILES for 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate is C=C(CCC(=O)N(O)CCCCCNC(=O)c1ccc(CCCCCCCCCCCCCCCCCCOP(C)(=O)[O-])cc1)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O.CN(C)C1CCCCC1N(CC(=O)O)CC(CC(=O)[O-])N(CC(=O)O)CC(=O)O.CN(C)C1CCCCC1N(CC(=O)O)CC(Cc1ccc(C(=O)[O-])cc1)N(CC(=O)O)CC(=O)O.CN(C)CCN(CC(=O)O)CC(CC(=O)[O-])N(CC(=O)O)CC(=O)O.CN(C)CCN(CC(=O)O)CC(Cc1ccc(C(=O)[O-])cc1)N(CC(=O)O)CC(=O)O.CN(CCN(C)CC(=O)OC(=O)[O-])CCN(CC(=O)O)CC(=O)OC(=O)[O-].O=C(O)CN1CCCN2CCN(CC1)CC(Cc1ccc(C(=O)[O-])cc1)CN(CC(=O)O)CC2.O=C([O-])CC1CN2CCN(CCCN(CC(=O)O)CC2)CCN(CC(=O)O)C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate?
The InChIKey is USNFFFAFTUWOMU-UHFFFAOYSA-E. The full InChI is InChI=1S/C52H93N6O11P.C24H36N4O6.C24H35N3O8.C20H29N3O8.C18H32N4O6.C18H31N3O8.C14H23N3O10.C14H25N3O8.10CO2/c1-45(53-38-22-18-26-43-58(66)51(62)37-35-49(60)54-39-23-19-25-41-56(64)46(2)59)30-36-50(61)57(65)42-27-20-24-40-55-52(63)48-33-31-47(32-34-48)29-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-28-44-69-70(3,67)68;29-22(30)17-26-7-1-6-25-8-10-27(12-11-26)15-20(16-28(13-9-25)18-23(31)32)14-19-2-4-21(5-3-19)24(33)34;1-25(2)19-5-3-4-6-20(19)27(15-23(32)33)12-18(26(13-21(28)29)14-22(30)31)11-16-7-9-17(10-8-16)24(34)35;1-21(2)7-8-22(11-17(24)25)10-16(23(12-18(26)27)13-19(28)29)9-14-3-5-15(6-4-14)20(30)31;23-16(24)10-15-11-21-6-4-19(5-9-22(12-15)14-18(27)28)2-1-3-20(7-8-21)13-17(25)26;1-19(2)13-5-3-4-6-14(13)21(11-18(28)29)8-12(7-15(22)23)20(9-16(24)25)10-17(26)27;1-15(3-4-16(2)8-11(20)26-13(22)23)5-6-17(7-10(18)19)9-12(21)27-14(24)25;1-15(2)3-4-16(7-12(20)21)6-10(5-11(18)19)17(8-13(22)23)9-14(24)25;10*2-1-3/h31-34,53,64-66H,1,4-30,35-44H2,2-3H3,(H,54,60)(H,55,63)(H,67,68);2-5,20H,1,6-18H2,(H,29,30)(H,31,32)(H,33,34);7-10,18-20H,3-6,11-15H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35);3-6,16H,7-13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31);15H,1-14H2,(H,23,24)(H,25,26)(H,27,28);12-14H,3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29);3-9H2,1-2H3,(H,18,19)(H,22,23)(H,24,25);10H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25);;;;;;;;;;/p-9.
What are the key properties of 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate?
18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate has a molecular weight of 4424.59 g/mol, XLogP of -10.71, 127 rotatable bonds, 23 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-[5-[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]pent-4-enoyl-hydroxyamino]pentylcarbamoyl]phenyl]octadecoxy-methylphosphinate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]propyl]benzoate;3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)ethyl]amino]butanoate;4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-(dimethylamino)ethyl]amino]propyl]benzoate;2-[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]acetate;4-[[4,11-bis(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-6-yl]methyl]benzoate;decakis(carbon dioxide);[2-[2-[2-[(2-carboxylatooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl] carbonate is sourced from PubChem (CID 165078517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).