benzyl (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

C38H37F3N4O7 — CID 91157752

IUPACbenzyl (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
SMILESCc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)F)ccc1[C@@H](C)CCC(=O)OCc1ccccc1
InChIInChI=1S/C38H37F3N4O7/c1-22(9-14-34(46)51-21-24-7-5-4-6-8-24)29-12-10-25(15-23(29)2)35(43-32-18-30-26(17-31(32)39)19-42-36(30)47)37(48)44(3)20-27-16-28(45(49)50)11-13-33(27)52-38(40)41/h4-8,10-13,15-19,22,35,38,42-43,47H,9,14,20-21H2,1-3H3/t22-,35?/m0/s1
InChIKeyMXBVJYMCQMIDLE-DAJKIOHCSA-N
MW718.73 g/mol
LogP8.27
Rot. Bonds15

About benzyl (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

benzyl (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 91157752) has the molecular formula C38H37F3N4O7 and a molecular weight of 718.73 g/mol. Its IUPAC name is benzyl (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 Namebenzyl (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 CID91157752
Molecular FormulaC38H37F3N4O7
Molecular Weight718.73 g/mol
Exact Mass718.26
IUPAC Namebenzyl (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
SMILESCc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)F)ccc1[C@@H](C)CCC(=O)OCc1ccccc1
InChIInChI=1S/C38H37F3N4O7/c1-22(9-14-34(46)51-21-24-7-5-4-6-8-24)29-12-10-25(15-23(29)2)35(43-32-18-30-26(17-31(32)39)19-42-36(30)47)37(48)44(3)20-27-16-28(45(49)50)11-13-33(27)52-38(40)41/h4-8,10-13,15-19,22,35,38,42-43,47H,9,14,20-21H2,1-3H3/t22-,35?/m0/s1
InChIKeyMXBVJYMCQMIDLE-DAJKIOHCSA-N
XLogP8.27
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.73
LogP ≤ 58.27
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 benzyl (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 benzyl (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 91157752) is benzyl (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 benzyl (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 benzyl (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 Cc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)F)ccc1[C@@H](C)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (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 MXBVJYMCQMIDLE-DAJKIOHCSA-N. The full InChI is InChI=1S/C38H37F3N4O7/c1-22(9-14-34(46)51-21-24-7-5-4-6-8-24)29-12-10-25(15-23(29)2)35(43-32-18-30-26(17-31(32)39)19-42-36(30)47)37(48)44(3)20-27-16-28(45(49)50)11-13-33(27)52-38(40)41/h4-8,10-13,15-19,22,35,38,42-43,47H,9,14,20-21H2,1-3H3/t22-,35?/m0/s1.
What are the key properties of benzyl (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?
benzyl (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 718.73 g/mol, XLogP of 8.27, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 91157752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).