methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate

C32H33F3N4O7 — CID 91124734

IUPACmethyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate
SMILESCOC(=O)CC[C@H](C)c1ccc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)F)cc1C
InChIInChI=1S/C32H33F3N4O7/c1-17(5-10-28(40)45-4)23-8-6-19(11-18(23)2)29(37-26-14-24-20(13-25(26)33)15-36-30(24)41)31(42)38(3)16-21-12-22(39(43)44)7-9-27(21)46-32(34)35/h6-9,11-15,17,29,32,36-37,41H,5,10,16H2,1-4H3/t17-,29?/m0/s1
InChIKeyPIHBBYFAAUHWLY-PLKGVSPESA-N
MW642.63 g/mol
LogP6.70
Rot. Bonds13

About methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate

methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate (PubChem CID 91124734) has the molecular formula C32H33F3N4O7 and a molecular weight of 642.63 g/mol. Its IUPAC name is methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate
PubChem CID91124734
Molecular FormulaC32H33F3N4O7
Molecular Weight642.63 g/mol
Exact Mass642.23
IUPAC Namemethyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate
SMILESCOC(=O)CC[C@H](C)c1ccc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)F)cc1C
InChIInChI=1S/C32H33F3N4O7/c1-17(5-10-28(40)45-4)23-8-6-19(11-18(23)2)29(37-26-14-24-20(13-25(26)33)15-36-30(24)41)31(42)38(3)16-21-12-22(39(43)44)7-9-27(21)46-32(34)35/h6-9,11-15,17,29,32,36-37,41H,5,10,16H2,1-4H3/t17-,29?/m0/s1
InChIKeyPIHBBYFAAUHWLY-PLKGVSPESA-N
XLogP6.70
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate?
The IUPAC name of methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate (CID 91124734) is methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate?
The canonical SMILES for methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate is COC(=O)CC[C@H](C)c1ccc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)F)cc1C.
What is the InChIKey of methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate?
The InChIKey is PIHBBYFAAUHWLY-PLKGVSPESA-N. The full InChI is InChI=1S/C32H33F3N4O7/c1-17(5-10-28(40)45-4)23-8-6-19(11-18(23)2)29(37-26-14-24-20(13-25(26)33)15-36-30(24)41)31(42)38(3)16-21-12-22(39(43)44)7-9-27(21)46-32(34)35/h6-9,11-15,17,29,32,36-37,41H,5,10,16H2,1-4H3/t17-,29?/m0/s1.
What are the key properties of methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate?
methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate has a molecular weight of 642.63 g/mol, XLogP of 6.70, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[4-[2-[[2-(difluoromethoxy)-5-nitrophenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoate is sourced from PubChem (CID 91124734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).