methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate

C32H34F3N3O7 — CID 175462070

IUPACmethyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
SMILESC=CCC(C)N(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C32H34F3N3O7/c1-7-11-19(2)38(31(42)45-32(3,4)5)37-17-23(29(40)36-16-22-24(34)14-21(33)15-25(22)35)27(39)28(26(37)30(41)43-6)44-18-20-12-9-8-10-13-20/h7-10,12-15,17,19H,1,11,16,18H2,2-6H3,(H,36,40)
InChIKeyBIFAKOUNQNDFHQ-UHFFFAOYSA-N
MW629.63 g/mol
LogP5.40
Rot. Bonds11

About methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate

methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate (PubChem CID 175462070) has the molecular formula C32H34F3N3O7 and a molecular weight of 629.63 g/mol. Its IUPAC name is methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
PubChem CID175462070
Molecular FormulaC32H34F3N3O7
Molecular Weight629.63 g/mol
Exact Mass629.23
IUPAC Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
SMILESC=CCC(C)N(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C32H34F3N3O7/c1-7-11-19(2)38(31(42)45-32(3,4)5)37-17-23(29(40)36-16-22-24(34)14-21(33)15-25(22)35)27(39)28(26(37)30(41)43-6)44-18-20-12-9-8-10-13-20/h7-10,12-15,17,19H,1,11,16,18H2,2-6H3,(H,36,40)
InChIKeyBIFAKOUNQNDFHQ-UHFFFAOYSA-N
XLogP5.40
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate
CID 164928570
tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate
CID 152874952
methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 164590656
2-N-but-3-en-2-yl-1-[(1-ethenylcyclobutyl)amino]-4-oxo-3-phenylmethoxy-5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide
CID 175462067
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 164590637
(10S,11R,13R)-10,11,13-trimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170230888
(10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928532
(10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928552
(1S,10S)-12,12-difluoro-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145548
2-N-[(2S)-but-3-en-2-yl]-5-N-[(2,4-difluorophenyl)methyl]-1-(4-hydroxybut-1-enyl)-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide
CID 175462097
14-benzyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164590386

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate (CID 175462070) is methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate is C=CCC(C)N(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is BIFAKOUNQNDFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O7/c1-7-11-19(2)38(31(42)45-32(3,4)5)37-17-23(29(40)36-16-22-24(34)14-21(33)15-25(22)35)27(39)28(26(37)30(41)43-6)44-18-20-12-9-8-10-13-20/h7-10,12-15,17,19H,1,11,16,18H2,2-6H3,(H,36,40).
What are the key properties of methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 629.63 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 175462070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).