[1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate

C42H53F2N3O9 — CID 58075947

IUPAC[1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate
SMILESCCCC(=O)OC(C(=O)Cc1cccc(C(=O)NCC(Cc2cc(F)ccc2F)NC(=O)OC(C)(C)C)c1)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H53F2N3O9/c1-8-13-36(49)54-37(34(47-40(52)56-42(5,6)7)26-53-25-27-14-10-9-11-15-27)35(48)21-28-16-12-17-29(20-28)38(50)45-24-32(46-39(51)55-41(2,3)4)23-30-22-31(43)18-19-33(30)44/h9-12,14-20,22,32,34,37H,8,13,21,23-26H2,1-7H3,(H,45,50)(H,46,51)(H,47,52)
InChIKeyDPTMGOBMZZILSW-UHFFFAOYSA-N
MW781.89 g/mol
LogP6.76
Rot. Bonds18

About [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate

[1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate (PubChem CID 58075947) has the molecular formula C42H53F2N3O9 and a molecular weight of 781.89 g/mol. Its IUPAC name is [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate.

Molecular Properties

Compound Name[1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate
PubChem CID58075947
Molecular FormulaC42H53F2N3O9
Molecular Weight781.89 g/mol
Exact Mass781.37
IUPAC Name[1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate
SMILESCCCC(=O)OC(C(=O)Cc1cccc(C(=O)NCC(Cc2cc(F)ccc2F)NC(=O)OC(C)(C)C)c1)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H53F2N3O9/c1-8-13-36(49)54-37(34(47-40(52)56-42(5,6)7)26-53-25-27-14-10-9-11-15-27)35(48)21-28-16-12-17-29(20-28)38(50)45-24-32(46-39(51)55-41(2,3)4)23-30-22-31(43)18-19-33(30)44/h9-12,14-20,22,32,34,37H,8,13,21,23-26H2,1-7H3,(H,45,50)(H,46,51)(H,47,52)
InChIKeyDPTMGOBMZZILSW-UHFFFAOYSA-N
XLogP6.76
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.89
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[13-(2,5-difluorophenyl)-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate
CID 58075870
[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(phenylmethoxycarbonylamino)tridecan-3-yl] acetate
CID 58076046
tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate
CID 163954546
tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
CID 58075998
tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate
CID 58075960
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
CID 58075971
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
CID 58075997
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
CID 58075986
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate?
The IUPAC name of [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate (CID 58075947) is [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate.
What is the SMILES notation for [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate?
The canonical SMILES for [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate is CCCC(=O)OC(C(=O)Cc1cccc(C(=O)NCC(Cc2cc(F)ccc2F)NC(=O)OC(C)(C)C)c1)C(COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate?
The InChIKey is DPTMGOBMZZILSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F2N3O9/c1-8-13-36(49)54-37(34(47-40(52)56-42(5,6)7)26-53-25-27-14-10-9-11-15-27)35(48)21-28-16-12-17-29(20-28)38(50)45-24-32(46-39(51)55-41(2,3)4)23-30-22-31(43)18-19-33(30)44/h9-12,14-20,22,32,34,37H,8,13,21,23-26H2,1-7H3,(H,45,50)(H,46,51)(H,47,52).
What are the key properties of [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate?
[1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate has a molecular weight of 781.89 g/mol, XLogP of 6.76, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate is sourced from PubChem (CID 58075947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).