methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate

C29H36F6N2O5S — CID 162552016

IUPACmethyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate
SMILESCOC(=O)C(CC[C@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(S)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H36F6N2O5S/c1-18(19-14-20(28(30,31)32)16-21(15-19)29(33,34)35)41-17-27(5,37(43)22-10-8-7-9-11-22)13-12-23(24(38)40-6)36-25(39)42-26(2,3)4/h7-11,14-16,18,23,43H,12-13,17H2,1-6H3,(H,36,39)/t18-,23?,27-/m1/s1
InChIKeyDXMIBPKPYXEFJL-RGSKBURVSA-N
MW638.67 g/mol
LogP7.76
Rot. Bonds11

About methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate

methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate (PubChem CID 162552016) has the molecular formula C29H36F6N2O5S and a molecular weight of 638.67 g/mol. Its IUPAC name is methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate.

Molecular Properties

Compound Namemethyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate
PubChem CID162552016
Molecular FormulaC29H36F6N2O5S
Molecular Weight638.67 g/mol
Exact Mass638.22
IUPAC Namemethyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate
SMILESCOC(=O)C(CC[C@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(S)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H36F6N2O5S/c1-18(19-14-20(28(30,31)32)16-21(15-19)29(33,34)35)41-17-27(5,37(43)22-10-8-7-9-11-22)13-12-23(24(38)40-6)36-25(39)42-26(2,3)4/h7-11,14-16,18,23,43H,12-13,17H2,1-6H3,(H,36,39)/t18-,23?,27-/m1/s1
InChIKeyDXMIBPKPYXEFJL-RGSKBURVSA-N
XLogP7.76
TPSA77.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate with MolForge

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Related Compounds

ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
CID 58718558
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate
CID 71501685
5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-methyl-4-phenylpentan-1-ol
CID 23574812
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate?
The IUPAC name of methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate (CID 162552016) is methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate.
What is the SMILES notation for methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate?
The canonical SMILES for methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate is COC(=O)C(CC[C@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(S)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate?
The InChIKey is DXMIBPKPYXEFJL-RGSKBURVSA-N. The full InChI is InChI=1S/C29H36F6N2O5S/c1-18(19-14-20(28(30,31)32)16-21(15-19)29(33,34)35)41-17-27(5,37(43)22-10-8-7-9-11-22)13-12-23(24(38)40-6)36-25(39)42-26(2,3)4/h7-11,14-16,18,23,43H,12-13,17H2,1-6H3,(H,36,39)/t18-,23?,27-/m1/s1.
What are the key properties of methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate?
methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate has a molecular weight of 638.67 g/mol, XLogP of 7.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate is sourced from PubChem (CID 162552016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).