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

C34H41F6N5O5S — CID 144593032

IUPACtert-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
SMILESCN1C(=O)[C@@H](NC(=O)C(CCCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NSCCNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C34H41F6N5O5S/c1-32(2,3)50-31(49)41-19-20-51-44-29(47)23(16-18-34(38,39)40)22(14-10-17-33(35,36)37)28(46)43-27-30(48)45(4)25-15-9-8-13-24(25)26(42-27)21-11-6-5-7-12-21/h5-9,11-13,15,22-23,27H,10,14,16-20H2,1-4H3,(H,41,49)(H,43,46)(H,44,47)/t22?,23-,27+/m0/s1
InChIKeyRDIMLGIRRIIVKE-ROHDMLMOSA-N
MW745.79 g/mol
LogP6.54
Rot. Bonds14

About 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

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 (PubChem CID 144593032) has the molecular formula C34H41F6N5O5S and a molecular weight of 745.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID144593032
Molecular FormulaC34H41F6N5O5S
Molecular Weight745.79 g/mol
Exact Mass745.27
IUPAC Nametert-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
SMILESCN1C(=O)[C@@H](NC(=O)C(CCCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NSCCNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C34H41F6N5O5S/c1-32(2,3)50-31(49)41-19-20-51-44-29(47)23(16-18-34(38,39)40)22(14-10-17-33(35,36)37)28(46)43-27-30(48)45(4)25-15-9-8-13-24(25)26(42-27)21-11-6-5-7-12-21/h5-9,11-13,15,22-23,27H,10,14,16-20H2,1-4H3,(H,41,49)(H,43,46)(H,44,47)/t22?,23-,27+/m0/s1
InChIKeyRDIMLGIRRIIVKE-ROHDMLMOSA-N
XLogP6.54
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.79
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(dimethylamino)ethylsulfanyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 144593051
N-(2-aminoethylsulfanyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 123548980
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
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
(2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide
CID 90084045
(2S,3R)-N-[(4-hydroxypiperidin-1-yl)methyl]-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 90082903
(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-[[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
[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
(2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide
CID 171115775
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide
CID 171115760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)C(CCCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NSCCNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is RDIMLGIRRIIVKE-ROHDMLMOSA-N. The full InChI is InChI=1S/C34H41F6N5O5S/c1-32(2,3)50-31(49)41-19-20-51-44-29(47)23(16-18-34(38,39)40)22(14-10-17-33(35,36)37)28(46)43-27-30(48)45(4)25-15-9-8-13-24(25)26(42-27)21-11-6-5-7-12-21/h5-9,11-13,15,22-23,27H,10,14,16-20H2,1-4H3,(H,41,49)(H,43,46)(H,44,47)/t22?,23-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 745.79 g/mol, XLogP of 6.54, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144593032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).