tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate

C37H47F6N5O7 — CID 123944774

IUPACtert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(O)OCN1C(=O)C(NC(=O)C(CCCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C37H47F6N5O7/c1-21(2)27(46-34(53)55-35(3,4)5)33(52)54-20-48-26-16-10-9-14-25(26)28(22-12-7-6-8-13-22)45-30(32(48)51)47-31(50)24(15-11-18-36(38,39)40)23(29(44)49)17-19-37(41,42)43/h6-10,12-14,16,21,23-24,27,30,33,52H,11,15,17-20H2,1-5H3,(H2,44,49)(H,46,53)(H,47,50)
InChIKeySKZTXTOQFQMHCX-UHFFFAOYSA-N
MW787.80 g/mol
LogP5.95
Rot. Bonds16

About tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 123944774) has the molecular formula C37H47F6N5O7 and a molecular weight of 787.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate
PubChem CID123944774
Molecular FormulaC37H47F6N5O7
Molecular Weight787.80 g/mol
Exact Mass787.34
IUPAC Nametert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(O)OCN1C(=O)C(NC(=O)C(CCCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C37H47F6N5O7/c1-21(2)27(46-34(53)55-35(3,4)5)33(52)54-20-48-26-16-10-9-14-25(26)28(22-12-7-6-8-13-22)45-30(32(48)51)47-31(50)24(15-11-18-36(38,39)40)23(29(44)49)17-19-37(41,42)43/h6-10,12-14,16,21,23-24,27,30,33,52H,11,15,17-20H2,1-5H3,(H2,44,49)(H,46,53)(H,47,50)
InChIKeySKZTXTOQFQMHCX-UHFFFAOYSA-N
XLogP5.95
TPSA172.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.80
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate with MolForge

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Related Compounds

[3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118890647
[3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 118305980
[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 2-(4-methylphenyl)acetate
CID 118316851
[(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118322473
tert-butyl N-[2-[[(2S,3R)-7,7,7-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)heptanoyl]amino]sulfanylethyl]carbamate
CID 144593032
tert-butyl N-[2-[[7,7,7-trifluoro-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)heptanoyl]amino]sulfanylethyl]carbamate
CID 123434868
(2S,3R)-N'-[2-oxo-5-phenyl-1-(tritritiomethyl)-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 66551082
tert-butyl N-[1-[[[(2S,3R)-7,7,7-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)heptanoyl]amino]methyl]piperidin-4-yl]carbamate
CID 144593023
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 86343132
N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 146242559
tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate
CID 90090828
(2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 90083803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 123944774) is tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(O)OCN1C(=O)C(NC(=O)C(CCCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate?
The InChIKey is SKZTXTOQFQMHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F6N5O7/c1-21(2)27(46-34(53)55-35(3,4)5)33(52)54-20-48-26-16-10-9-14-25(26)28(22-12-7-6-8-13-22)45-30(32(48)51)47-31(50)24(15-11-18-36(38,39)40)23(29(44)49)17-19-37(41,42)43/h6-10,12-14,16,21,23-24,27,30,33,52H,11,15,17-20H2,1-5H3,(H2,44,49)(H,46,53)(H,47,50).
What are the key properties of tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 787.80 g/mol, XLogP of 5.95, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-[[3-carbamoyl-6,6,6-trifluoro-2-(4,4,4-trifluorobutyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methoxy]-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123944774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).