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

C166H290N16O65 — CID 172944759

IUPAC4-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
SMILESCC(C)(C)C(=O)C(CCC(=O)CC(CO)CO)NC(=O)C(CO)CO.CC(C)(C)C(=O)C(N)CCC(=O)CC(CO)CO.CC(C)(C)C(=O)C(N)CCC(=O)O.CC(C)(C)C(=O)CCCC(=O)CCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)C(=O)CCCC(=O)NCC(O)CO.CC(C)(C)C(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(C)(C)C(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.CC(C)(C)C(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)C(O)CO.CC(C)(C)C(=O)c1cc(C(=O)CC(CO)CO)cc(C(=O)NC(CO)CO)c1.CC(C)(C)C(=O)c1cc(C(=O)CCC(O)CO)cc(C(=O)NCC(O)CO)c1
InChIInChI=1S/C30H53N5O10.2C20H29NO7.C18H31N3O9.C17H31NO7.C15H29NO7.C13H25NO4.C12H23NO7.C12H23NO4.C9H17NO3/c1-30(2,3)25(37)8-4-6-24(36)7-5-18-45-19-9-31-26(38)20-32-10-12-33(21-27(39)40)14-16-35(23-29(43)44)17-15-34(13-11-32)22-28(41)42;1-20(2,3)18(27)14-5-13(17(26)4-12(8-22)9-23)6-15(7-14)19(28)21-16(10-24)11-25;1-20(2,3)18(27)13-6-12(17(26)5-4-15(24)10-22)7-14(8-13)19(28)21-9-16(25)11-23;1-18(2,3)13(22)8-19(4-6-20(9-14(23)24)10-15(25)26)5-7-21(11-16(27)28)12-17(29)30;1-17(2,3)15(24)14(18-16(25)12(9-21)10-22)5-4-13(23)6-11(7-19)8-20;1-15(2,3)11(20)5-4-6-12(21)16-7-9(18)13(22)14(23)10(19)8-17;1-13(2,3)12(18)11(14)5-4-10(17)6-9(7-15)8-16;1-12(2,3)9(17)6-20-13-4-7(15)10(18)11(19)8(16)5-14;1-12(2,3)10(16)5-4-6-11(17)13-7-9(15)8-14;1-9(2,3)8(13)6(10)4-5-7(11)12/h4-23H2,1-3H3,(H,31,38)(H,39,40)(H,41,42)(H,43,44);5-7,12,16,22-25H,4,8-11H2,1-3H3,(H,21,28);6-8,15-16,22-25H,4-5,9-11H2,1-3H3,(H,21,28);4-12H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);11-12,14,19-22H,4-10H2,1-3H3,(H,18,25);9-10,13-14,17-19,22-23H,4-8H2,1-3H3,(H,16,21);9,11,15-16H,4-8,14H2,1-3H3;4,7-8,10-11,14-16,18-19H,5-6H2,1-3H3;9,14-15H,4-8H2,1-3H3,(H,13,17);6H,4-5,10H2,1-3H3,(H,11,12)/b;;;;;;;13-4+;;/t;;;;;9-,10+,13+,14+;;7-,8?,10-,11-;;/m.....0.1../s1
InChIKeyDMXIYFYQYYSBLK-WWZROFCMSA-N
MW3550.19 g/mol
LogP-4.24
Rot. Bonds104

About 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

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 (PubChem CID 172944759) has the molecular formula C166H290N16O65 and a molecular weight of 3550.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID172944759
Molecular FormulaC166H290N16O65
Molecular Weight3550.19 g/mol
Exact Mass3547.99
IUPAC Name4-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
SMILESCC(C)(C)C(=O)C(CCC(=O)CC(CO)CO)NC(=O)C(CO)CO.CC(C)(C)C(=O)C(N)CCC(=O)CC(CO)CO.CC(C)(C)C(=O)C(N)CCC(=O)O.CC(C)(C)C(=O)CCCC(=O)CCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)C(=O)CCCC(=O)NCC(O)CO.CC(C)(C)C(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(C)(C)C(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.CC(C)(C)C(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)C(O)CO.CC(C)(C)C(=O)c1cc(C(=O)CC(CO)CO)cc(C(=O)NC(CO)CO)c1.CC(C)(C)C(=O)c1cc(C(=O)CCC(O)CO)cc(C(=O)NCC(O)CO)c1
InChIInChI=1S/C30H53N5O10.2C20H29NO7.C18H31N3O9.C17H31NO7.C15H29NO7.C13H25NO4.C12H23NO7.C12H23NO4.C9H17NO3/c1-30(2,3)25(37)8-4-6-24(36)7-5-18-45-19-9-31-26(38)20-32-10-12-33(21-27(39)40)14-16-35(23-29(43)44)17-15-34(13-11-32)22-28(41)42;1-20(2,3)18(27)14-5-13(17(26)4-12(8-22)9-23)6-15(7-14)19(28)21-16(10-24)11-25;1-20(2,3)18(27)13-6-12(17(26)5-4-15(24)10-22)7-14(8-13)19(28)21-9-16(25)11-23;1-18(2,3)13(22)8-19(4-6-20(9-14(23)24)10-15(25)26)5-7-21(11-16(27)28)12-17(29)30;1-17(2,3)15(24)14(18-16(25)12(9-21)10-22)5-4-13(23)6-11(7-19)8-20;1-15(2,3)11(20)5-4-6-12(21)16-7-9(18)13(22)14(23)10(19)8-17;1-13(2,3)12(18)11(14)5-4-10(17)6-9(7-15)8-16;1-12(2,3)9(17)6-20-13-4-7(15)10(18)11(19)8(16)5-14;1-12(2,3)10(16)5-4-6-11(17)13-7-9(15)8-14;1-9(2,3)8(13)6(10)4-5-7(11)12/h4-23H2,1-3H3,(H,31,38)(H,39,40)(H,41,42)(H,43,44);5-7,12,16,22-25H,4,8-11H2,1-3H3,(H,21,28);6-8,15-16,22-25H,4-5,9-11H2,1-3H3,(H,21,28);4-12H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);11-12,14,19-22H,4-10H2,1-3H3,(H,18,25);9-10,13-14,17-19,22-23H,4-8H2,1-3H3,(H,16,21);9,11,15-16H,4-8,14H2,1-3H3;4,7-8,10-11,14-16,18-19H,5-6H2,1-3H3;9,14-15H,4-8H2,1-3H3,(H,13,17);6H,4-5,10H2,1-3H3,(H,11,12)/b;;;;;;;13-4+;;/t;;;;;9-,10+,13+,14+;;7-,8?,10-,11-;;/m.....0.1../s1
InChIKeyDMXIYFYQYYSBLK-WWZROFCMSA-N
XLogP-4.24
TPSA1360.57 Ų
H-Bond Donors42
H-Bond Acceptors67
Rotatable Bonds104
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003550.19
LogP ≤ 5-4.24
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1067

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)C(CCC(=O)CC(CO)CO)NC(=O)C(CO)CO.CC(C)(C)C(=O)C(N)CCC(=O)CC(CO)CO.CC(C)(C)C(=O)C(N)CCC(=O)O.CC(C)(C)C(=O)CCCC(=O)CCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)C(=O)CCCC(=O)NCC(O)CO.CC(C)(C)C(=O)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(C)(C)C(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.CC(C)(C)C(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)C(O)CO.CC(C)(C)C(=O)c1cc(C(=O)CC(CO)CO)cc(C(=O)NC(CO)CO)c1.CC(C)(C)C(=O)c1cc(C(=O)CCC(O)CO)cc(C(=O)NCC(O)CO)c1.
What is the InChIKey of 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?
The InChIKey is DMXIYFYQYYSBLK-WWZROFCMSA-N. The full InChI is InChI=1S/C30H53N5O10.2C20H29NO7.C18H31N3O9.C17H31NO7.C15H29NO7.C13H25NO4.C12H23NO7.C12H23NO4.C9H17NO3/c1-30(2,3)25(37)8-4-6-24(36)7-5-18-45-19-9-31-26(38)20-32-10-12-33(21-27(39)40)14-16-35(23-29(43)44)17-15-34(13-11-32)22-28(41)42;1-20(2,3)18(27)14-5-13(17(26)4-12(8-22)9-23)6-15(7-14)19(28)21-16(10-24)11-25;1-20(2,3)18(27)13-6-12(17(26)5-4-15(24)10-22)7-14(8-13)19(28)21-9-16(25)11-23;1-18(2,3)13(22)8-19(4-6-20(9-14(23)24)10-15(25)26)5-7-21(11-16(27)28)12-17(29)30;1-17(2,3)15(24)14(18-16(25)12(9-21)10-22)5-4-13(23)6-11(7-19)8-20;1-15(2,3)11(20)5-4-6-12(21)16-7-9(18)13(22)14(23)10(19)8-17;1-13(2,3)12(18)11(14)5-4-10(17)6-9(7-15)8-16;1-12(2,3)9(17)6-20-13-4-7(15)10(18)11(19)8(16)5-14;1-12(2,3)10(16)5-4-6-11(17)13-7-9(15)8-14;1-9(2,3)8(13)6(10)4-5-7(11)12/h4-23H2,1-3H3,(H,31,38)(H,39,40)(H,41,42)(H,43,44);5-7,12,16,22-25H,4,8-11H2,1-3H3,(H,21,28);6-8,15-16,22-25H,4-5,9-11H2,1-3H3,(H,21,28);4-12H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30);11-12,14,19-22H,4-10H2,1-3H3,(H,18,25);9-10,13-14,17-19,22-23H,4-8H2,1-3H3,(H,16,21);9,11,15-16H,4-8,14H2,1-3H3;4,7-8,10-11,14-16,18-19H,5-6H2,1-3H3;9,14-15H,4-8H2,1-3H3,(H,13,17);6H,4-5,10H2,1-3H3,(H,11,12)/b;;;;;;;13-4+;;/t;;;;;9-,10+,13+,14+;;7-,8?,10-,11-;;/m.....0.1../s1.
What are the key properties of 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?
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 has a molecular weight of 3550.19 g/mol, XLogP of -4.24, 104 rotatable bonds, 42 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172944759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).