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

C38H48F6N6O5 — CID 144593023

IUPACtert-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
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](CCCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NCN2CCC(NC(=O)OC(C)(C)C)CC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C38H48F6N6O5/c1-36(2,3)55-35(54)46-25-17-21-50(22-18-25)23-45-32(51)27(16-20-38(42,43)44)26(14-10-19-37(39,40)41)33(52)48-31-34(53)49(4)29-15-9-8-13-28(29)30(47-31)24-11-6-5-7-12-24/h5-9,11-13,15,25-27,31H,10,14,16-23H2,1-4H3,(H,45,51)(H,46,54)(H,48,52)/t26-,27+,31-/m1/s1
InChIKeyAYEKFRWHVKKONU-FMVCKAMOSA-N
MW782.83 g/mol
LogP6.31
Rot. Bonds13

About 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

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 (PubChem CID 144593023) has the molecular formula C38H48F6N6O5 and a molecular weight of 782.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID144593023
Molecular FormulaC38H48F6N6O5
Molecular Weight782.83 g/mol
Exact Mass782.36
IUPAC Nametert-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
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](CCCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NCN2CCC(NC(=O)OC(C)(C)C)CC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C38H48F6N6O5/c1-36(2,3)55-35(54)46-25-17-21-50(22-18-25)23-45-32(51)27(16-20-38(42,43)44)26(14-10-19-37(39,40)41)33(52)48-31-34(53)49(4)29-15-9-8-13-28(29)30(47-31)24-11-6-5-7-12-24/h5-9,11-13,15,25-27,31H,10,14,16-23H2,1-4H3,(H,45,51)(H,46,54)(H,48,52)/t26-,27+,31-/m1/s1
InChIKeyAYEKFRWHVKKONU-FMVCKAMOSA-N
XLogP6.31
TPSA132.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.83
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
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
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
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
(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
(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
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
(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
[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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)[C@H](CCCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NCN2CCC(NC(=O)OC(C)(C)C)CC2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is AYEKFRWHVKKONU-FMVCKAMOSA-N. The full InChI is InChI=1S/C38H48F6N6O5/c1-36(2,3)55-35(54)46-25-17-21-50(22-18-25)23-45-32(51)27(16-20-38(42,43)44)26(14-10-19-37(39,40)41)33(52)48-31-34(53)49(4)29-15-9-8-13-28(29)30(47-31)24-11-6-5-7-12-24/h5-9,11-13,15,25-27,31H,10,14,16-23H2,1-4H3,(H,45,51)(H,46,54)(H,48,52)/t26-,27+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 782.83 g/mol, XLogP of 6.31, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144593023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).