(2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate

C34H43F5N4O6 — CID 178150731

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate
SMILESCCNC(=O)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)cc1O[C@H](CN(C)CCNC(=O)OC(C)(C)C)/C(N)=C/C=C(/C)CC
InChIInChI=1S/C34H43F5N4O6/c1-9-18(3)11-12-22(40)24(17-43(8)14-13-42-33(46)49-34(5,6)7)47-23-15-19(4)20(16-21(23)31(44)41-10-2)32(45)48-30-28(38)26(36)25(35)27(37)29(30)39/h11-12,15-16,24H,9-10,13-14,17,40H2,1-8H3,(H,41,44)(H,42,46)/b18-11-,22-12-/t24-/m1/s1
InChIKeyOUCSUUAITPYPFO-CXMSZCRGSA-N
MW698.73 g/mol
LogP6.06
Rot. Bonds14

About (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate

(2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate (PubChem CID 178150731) has the molecular formula C34H43F5N4O6 and a molecular weight of 698.73 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate
PubChem CID178150731
Molecular FormulaC34H43F5N4O6
Molecular Weight698.73 g/mol
Exact Mass698.31
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate
SMILESCCNC(=O)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)cc1O[C@H](CN(C)CCNC(=O)OC(C)(C)C)/C(N)=C/C=C(/C)CC
InChIInChI=1S/C34H43F5N4O6/c1-9-18(3)11-12-22(40)24(17-43(8)14-13-42-33(46)49-34(5,6)7)47-23-15-19(4)20(16-21(23)31(44)41-10-2)32(45)48-30-28(38)26(36)25(35)27(37)29(30)39/h11-12,15-16,24H,9-10,13-14,17,40H2,1-8H3,(H,41,44)(H,42,46)/b18-11-,22-12-/t24-/m1/s1
InChIKeyOUCSUUAITPYPFO-CXMSZCRGSA-N
XLogP6.06
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate with MolForge

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Related Compounds

tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081
ethyl 3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-1-phenylindole-5-carboxylate
CID 143787378
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propyl]carbamate
CID 103296906
tert-butyl N-[2-[4-(ethylcarbamoyl)anilino]propyl]carbamate
CID 103388662
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-[2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethyl]carbamate
CID 71875972
tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
CID 134576474

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate (CID 178150731) is (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate is CCNC(=O)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)cc1O[C@H](CN(C)CCNC(=O)OC(C)(C)C)/C(N)=C/C=C(/C)CC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate?
The InChIKey is OUCSUUAITPYPFO-CXMSZCRGSA-N. The full InChI is InChI=1S/C34H43F5N4O6/c1-9-18(3)11-12-22(40)24(17-43(8)14-13-42-33(46)49-34(5,6)7)47-23-15-19(4)20(16-21(23)31(44)41-10-2)32(45)48-30-28(38)26(36)25(35)27(37)29(30)39/h11-12,15-16,24H,9-10,13-14,17,40H2,1-8H3,(H,41,44)(H,42,46)/b18-11-,22-12-/t24-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate?
(2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate has a molecular weight of 698.73 g/mol, XLogP of 6.06, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate is sourced from PubChem (CID 178150731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).