benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate

C41H47F3N6O6 — CID 59366875

IUPACbenzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN1CCC(NC(=O)OCc2ccccc2)C1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C41H47F3N6O6/c1-40(2,3)56-39(54)49-34(14-9-20-50-21-19-31(25-50)47-38(53)55-26-28-10-5-4-6-11-28)36(51)48-35(22-27-15-17-30(18-16-27)41(42,43)44)37(52)46-32-23-29-12-7-8-13-33(29)45-24-32/h4-8,10-13,15-18,23-24,31,34-35H,9,14,19-22,25-26H2,1-3H3,(H,46,52)(H,47,53)(H,48,51)(H,49,54)/t31?,34-,35+/m0/s1
InChIKeyPZTBVIPOSFXHFX-XSFPSFIISA-N
MW776.86 g/mol
LogP6.59
Rot. Bonds14

About benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate

benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate (PubChem CID 59366875) has the molecular formula C41H47F3N6O6 and a molecular weight of 776.86 g/mol. Its IUPAC name is benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate
PubChem CID59366875
Molecular FormulaC41H47F3N6O6
Molecular Weight776.86 g/mol
Exact Mass776.35
IUPAC Namebenzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN1CCC(NC(=O)OCc2ccccc2)C1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C41H47F3N6O6/c1-40(2,3)56-39(54)49-34(14-9-20-50-21-19-31(25-50)47-38(53)55-26-28-10-5-4-6-11-28)36(51)48-35(22-27-15-17-30(18-16-27)41(42,43)44)37(52)46-32-23-29-12-7-8-13-33(29)45-24-32/h4-8,10-13,15-18,23-24,31,34-35H,9,14,19-22,25-26H2,1-3H3,(H,46,52)(H,47,53)(H,48,51)(H,49,54)/t31?,34-,35+/m0/s1
InChIKeyPZTBVIPOSFXHFX-XSFPSFIISA-N
XLogP6.59
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.86
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate (CID 59366875) is benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCN1CCC(NC(=O)OCc2ccccc2)C1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PZTBVIPOSFXHFX-XSFPSFIISA-N. The full InChI is InChI=1S/C41H47F3N6O6/c1-40(2,3)56-39(54)49-34(14-9-20-50-21-19-31(25-50)47-38(53)55-26-28-10-5-4-6-11-28)36(51)48-35(22-27-15-17-30(18-16-27)41(42,43)44)37(52)46-32-23-29-12-7-8-13-33(29)45-24-32/h4-8,10-13,15-18,23-24,31,34-35H,9,14,19-22,25-26H2,1-3H3,(H,46,52)(H,47,53)(H,48,51)(H,49,54)/t31?,34-,35+/m0/s1.
What are the key properties of benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate?
benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate has a molecular weight of 776.86 g/mol, XLogP of 6.59, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59366875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).