tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate

C44H56FN7O5 — CID 159236663

IUPACtert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
SMILESCCN(CC)CCNC(=O)c1cccc(-c2ccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(C4=NCN=N4)cc3)cc2)c1F
InChIInChI=1S/C44H56FN7O5/c1-6-52(7-2)24-23-46-42(55)37-10-8-9-36(39(37)45)31-15-11-29(12-16-31)25-34(41(54)50-35-21-19-33(20-22-35)40-48-28-49-51-40)26-38(53)32-17-13-30(14-18-32)27-47-43(56)57-44(3,4)5/h8-12,15-16,19-22,30,32,34H,6-7,13-14,17-18,23-28H2,1-5H3,(H,46,55)(H,47,56)(H,50,54)/t30?,32?,34-/m1/s1
InChIKeyKTOHDNBJAVFTLF-SCSLSZCFSA-N
MW781.97 g/mol
LogP7.82
Rot. Bonds17

About tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate (PubChem CID 159236663) has the molecular formula C44H56FN7O5 and a molecular weight of 781.97 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
PubChem CID159236663
Molecular FormulaC44H56FN7O5
Molecular Weight781.97 g/mol
Exact Mass781.43
IUPAC Nametert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
SMILESCCN(CC)CCNC(=O)c1cccc(-c2ccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(C4=NCN=N4)cc3)cc2)c1F
InChIInChI=1S/C44H56FN7O5/c1-6-52(7-2)24-23-46-42(55)37-10-8-9-36(39(37)45)31-15-11-29(12-16-31)25-34(41(54)50-35-21-19-33(20-22-35)40-48-28-49-51-40)26-38(53)32-17-13-30(14-18-32)27-47-43(56)57-44(3,4)5/h8-12,15-16,19-22,30,32,34H,6-7,13-14,17-18,23-28H2,1-5H3,(H,46,55)(H,47,56)(H,50,54)/t30?,32?,34-/m1/s1
InChIKeyKTOHDNBJAVFTLF-SCSLSZCFSA-N
XLogP7.82
TPSA153.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.97
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid
CID 162230487
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 160785459
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 160785460
tert-butyl N-[[4-[(3R)-3-[[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159404283
tert-butyl 4-[2-[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 159060513
tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 158863260
tert-butyl (3R)-3-[2-[3-chloro-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 158254417
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159043629
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 162109211
tert-butyl N-[[4-[(3R)-3-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 158550903
4-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122459861
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide
CID 160795387

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate (CID 159236663) is tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate is CCN(CC)CCNC(=O)c1cccc(-c2ccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(C4=NCN=N4)cc3)cc2)c1F.
What is the InChIKey of tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate?
The InChIKey is KTOHDNBJAVFTLF-SCSLSZCFSA-N. The full InChI is InChI=1S/C44H56FN7O5/c1-6-52(7-2)24-23-46-42(55)37-10-8-9-36(39(37)45)31-15-11-29(12-16-31)25-34(41(54)50-35-21-19-33(20-22-35)40-48-28-49-51-40)26-38(53)32-17-13-30(14-18-32)27-47-43(56)57-44(3,4)5/h8-12,15-16,19-22,30,32,34H,6-7,13-14,17-18,23-28H2,1-5H3,(H,46,55)(H,47,56)(H,50,54)/t30?,32?,34-/m1/s1.
What are the key properties of tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate has a molecular weight of 781.97 g/mol, XLogP of 7.82, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 159236663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).