[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide

C51H58F3N5O14 — CID 175330612

IUPAC[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
SMILESCNC(=O)C(=NOC)c1ccccc1C=NOC(C)c1cccc(C(F)(F)F)c1.COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C31H38N2O11.C20H20F3N3O3/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4;1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34);4-13H,1-3H3,(H,24,27)/t19-,21+,22-,25-;/m0./s1
InChIKeyWHEQBLHHNAXBMA-DLYHYUEYSA-N
MW1022.04 g/mol
LogP6.55
Rot. Bonds18

About [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide

[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide (PubChem CID 175330612) has the molecular formula C51H58F3N5O14 and a molecular weight of 1022.04 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide.

Molecular Properties

Compound Name[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
PubChem CID175330612
Molecular FormulaC51H58F3N5O14
Molecular Weight1022.04 g/mol
Exact Mass1021.39
IUPAC Name[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
SMILESCNC(=O)C(=NOC)c1ccccc1C=NOC(C)c1cccc(C(F)(F)F)c1.COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C31H38N2O11.C20H20F3N3O3/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4;1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34);4-13H,1-3H3,(H,24,27)/t19-,21+,22-,25-;/m0./s1
InChIKeyWHEQBLHHNAXBMA-DLYHYUEYSA-N
XLogP6.55
TPSA237.93 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.04
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,6S,7R,8R)-8-Benzyl-3-(3-((isobutyryloxy)methoxy)-4-methoxypicolinamido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl isobutyrate
CID 51039126
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 468590
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CID 121463656
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 11145840
Fenpicoxamid-phenol
CID 9914433
[8-benzyl-3-[(3-hydroxy-4-methoxy-pyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate
CID 6474917
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 15452498
[(3S,6S,7R,8R)-8-benzyl-3-[(3,4-dimethoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 44387684
UK-2D
CID 468593
UK-2C
CID 468594
UK-2B
CID 6531176
7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid
CID 15452503

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide?
The IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide (CID 175330612) is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide.
What is the SMILES notation for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide?
The canonical SMILES for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide is CNC(=O)C(=NOC)c1ccccc1C=NOC(C)c1cccc(C(F)(F)F)c1.COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C.
What is the InChIKey of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide?
The InChIKey is WHEQBLHHNAXBMA-DLYHYUEYSA-N. The full InChI is InChI=1S/C31H38N2O11.C20H20F3N3O3/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4;1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34);4-13H,1-3H3,(H,24,27)/t19-,21+,22-,25-;/m0./s1.
What are the key properties of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide?
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide has a molecular weight of 1022.04 g/mol, XLogP of 6.55, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate;2-methoxyimino-N-methyl-2-[2-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide is sourced from PubChem (CID 175330612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).