tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

C40H52F3N7O9 — CID 91087717

IUPACtert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)CC(NC(=O)CCO)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C40H52F3N7O9/c1-38(2,3)58-36(56)44-16-18-50(19-17-45-37(57)59-39(4,5)6)33(53)23-31(48-32(52)15-20-51)35(55)49-30(21-25-11-13-27(14-12-25)40(41,42)43)34(54)47-28-22-26-9-7-8-10-29(26)46-24-28/h7-14,22,24,30-31,51H,15-21,23H2,1-6H3,(H,44,56)(H,45,57)(H,47,54)(H,48,52)(H,49,55)
InChIKeyRDYBOIDMHOPWNN-UHFFFAOYSA-N
MW831.89 g/mol
LogP4.05
Rot. Bonds17

About tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate (PubChem CID 91087717) has the molecular formula C40H52F3N7O9 and a molecular weight of 831.89 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
PubChem CID91087717
Molecular FormulaC40H52F3N7O9
Molecular Weight831.89 g/mol
Exact Mass831.38
IUPAC Nametert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)CC(NC(=O)CCO)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C40H52F3N7O9/c1-38(2,3)58-36(56)44-16-18-50(19-17-45-37(57)59-39(4,5)6)33(53)23-31(48-32(52)15-20-51)35(55)49-30(21-25-11-13-27(14-12-25)40(41,42)43)34(54)47-28-22-26-9-7-8-10-29(26)46-24-28/h7-14,22,24,30-31,51H,15-21,23H2,1-6H3,(H,44,56)(H,45,57)(H,47,54)(H,48,52)(H,49,55)
InChIKeyRDYBOIDMHOPWNN-UHFFFAOYSA-N
XLogP4.05
TPSA217.39 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.89
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate with MolForge

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Related Compounds

{1-[1-(1-Cyclohexylmethyl-3,3-difluoro-2-hydroxy-3-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-propylcarbamoyl)-2-(2H-imidazol-2-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 90662800
(2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 118234339
3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(4-trifluoromethyl-phenyl)-propionylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid; hydrate
CID 14991542
(1-{1-[1-(1-Hydroxy-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 90662797
(1-{1-[1-(1-Hydroxy-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-phenyl-ethyl)-methyl-carbamic acid tert-butyl ester
CID 90662803
{1-[1-(1-Benzyl-3,3-difluoro-2-hydroxy-3-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-propylcarbamoyl)-2-(2H-imidazol-2-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 90662805
[1-({1-[1-(1-Hydroxy-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethyl}-methyl-carbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester
CID 90662810
3-[[4-[3,3,3-Trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid
CID 71243817
tert-butyl N-[1-[hexyl(quinolin-4-ylmethyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 145958600
ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
CID 139377821
(2R)-2,5-diamino-N-[2-(4-methylphenyl)ethyl]-N-[3-oxo-3-(quinolin-3-ylamino)propyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 44377859
(2R)-2,5-diamino-N-[3-oxo-3-(quinolin-3-ylamino)propyl]-N-(2-phenylethyl)pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 44377981

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate (CID 91087717) is tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)CC(NC(=O)CCO)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The InChIKey is RDYBOIDMHOPWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F3N7O9/c1-38(2,3)58-36(56)44-16-18-50(19-17-45-37(57)59-39(4,5)6)33(53)23-31(48-32(52)15-20-51)35(55)49-30(21-25-11-13-27(14-12-25)40(41,42)43)34(54)47-28-22-26-9-7-8-10-29(26)46-24-28/h7-14,22,24,30-31,51H,15-21,23H2,1-6H3,(H,44,56)(H,45,57)(H,47,54)(H,48,52)(H,49,55).
What are the key properties of tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate has a molecular weight of 831.89 g/mol, XLogP of 4.05, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3-hydroxypropanoylamino)-4-oxo-4-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 91087717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).