(2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H46N4O16 — CID 145317483

IUPAC(2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C(=O)OCc1ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)NCCOCCOCCON)c1)C2=O
InChIInChI=1S/C41H46N4O16/c1-44(12-13-45-37(50)25-8-10-28(55-2)26-20-23-5-3-4-6-24(23)31(30(25)26)38(45)51)41(54)58-21-22-7-9-29(60-40-34(48)32(46)33(47)35(61-40)39(52)53)27(19-22)36(49)43-11-14-56-15-16-57-17-18-59-42/h3-10,19-20,32-35,40,46-48H,11-18,21,42H2,1-2H3,(H,43,49)(H,52,53)/t32-,33-,34+,35-,40?/m0/s1
InChIKeyVRIVXTGFGVFHQG-HIAWDFHASA-N
MW850.83 g/mol
LogP0.79
Rot. Bonds19

About (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 145317483) has the molecular formula C41H46N4O16 and a molecular weight of 850.83 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID145317483
Molecular FormulaC41H46N4O16
Molecular Weight850.83 g/mol
Exact Mass850.29
IUPAC Name(2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C(=O)OCc1ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)NCCOCCOCCON)c1)C2=O
InChIInChI=1S/C41H46N4O16/c1-44(12-13-45-37(50)25-8-10-28(55-2)26-20-23-5-3-4-6-24(23)31(30(25)26)38(45)51)41(54)58-21-22-7-9-29(60-40-34(48)32(46)33(47)35(61-40)39(52)53)27(19-22)36(49)43-11-14-56-15-16-57-17-18-59-42/h3-10,19-20,32-35,40,46-48H,11-18,21,42H2,1-2H3,(H,43,49)(H,52,53)/t32-,33-,34+,35-,40?/m0/s1
InChIKeyVRIVXTGFGVFHQG-HIAWDFHASA-N
XLogP0.79
TPSA275.41 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.83
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[2-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid
CID 129176377
(2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 129180235
6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145317469
(2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid
CID 129176078
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126761015
CID 156628702
CID 156628702
N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide
CID 59322872
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 129180433
4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide
CID 59322879
(3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170571061
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169275875

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 145317483) is (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C(=O)OCc1ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)NCCOCCOCCON)c1)C2=O.
What is the InChIKey of (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VRIVXTGFGVFHQG-HIAWDFHASA-N. The full InChI is InChI=1S/C41H46N4O16/c1-44(12-13-45-37(50)25-8-10-28(55-2)26-20-23-5-3-4-6-24(23)31(30(25)26)38(45)51)41(54)58-21-22-7-9-29(60-40-34(48)32(46)33(47)35(61-40)39(52)53)27(19-22)36(49)43-11-14-56-15-16-57-17-18-59-42/h3-10,19-20,32-35,40,46-48H,11-18,21,42H2,1-2H3,(H,43,49)(H,52,53)/t32-,33-,34+,35-,40?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 850.83 g/mol, XLogP of 0.79, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 145317483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).