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

C39H45FN6O5 — CID 158550903

IUPACtert-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
SMILESCCC(=O)c1ccc(F)c(-c2cccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1
InChIInChI=1S/C39H45FN6O5/c1-5-34(47)29-15-18-33(40)32(21-29)28-8-6-7-25(19-28)20-30(37(49)42-31-16-13-27(14-17-31)36-43-45-46-44-36)22-35(48)26-11-9-24(10-12-26)23-41-38(50)51-39(2,3)4/h6-8,13-19,21,24,26,30H,5,9-12,20,22-23H2,1-4H3,(H,41,50)(H,42,49)(H,43,44,45,46)/t24?,26?,30-/m1/s1
InChIKeyHPRXLSQDQGZODM-TVZUZJEFSA-N
MW696.82 g/mol
LogP7.35
Rot. Bonds13

About 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

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 (PubChem CID 158550903) has the molecular formula C39H45FN6O5 and a molecular weight of 696.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158550903
Molecular FormulaC39H45FN6O5
Molecular Weight696.82 g/mol
Exact Mass696.34
IUPAC Nametert-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
SMILESCCC(=O)c1ccc(F)c(-c2cccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1
InChIInChI=1S/C39H45FN6O5/c1-5-34(47)29-15-18-33(40)32(21-29)28-8-6-7-25(19-28)20-30(37(49)42-31-16-13-27(14-17-31)36-43-45-46-44-36)22-35(48)26-11-9-24(10-12-26)23-41-38(50)51-39(2,3)4/h6-8,13-19,21,24,26,30H,5,9-12,20,22-23H2,1-4H3,(H,41,50)(H,42,49)(H,43,44,45,46)/t24?,26?,30-/m1/s1
InChIKeyHPRXLSQDQGZODM-TVZUZJEFSA-N
XLogP7.35
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158814904
tert-butyl N-[[4-[(3R)-3-[[3-(4-amino-2-methylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 153133576
methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate
CID 161077020
tert-butyl N-[[4-[(3R)-3-[[3-[3-(cyclopropylmethylsulfonyl)phenyl]phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159822825
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
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 158304396
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide
CID 161278176
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1ccc(F)c(-c2cccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1.
What is the InChIKey of 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?
The InChIKey is HPRXLSQDQGZODM-TVZUZJEFSA-N. The full InChI is InChI=1S/C39H45FN6O5/c1-5-34(47)29-15-18-33(40)32(21-29)28-8-6-7-25(19-28)20-30(37(49)42-31-16-13-27(14-17-31)36-43-45-46-44-36)22-35(48)26-11-9-24(10-12-26)23-41-38(50)51-39(2,3)4/h6-8,13-19,21,24,26,30H,5,9-12,20,22-23H2,1-4H3,(H,41,50)(H,42,49)(H,43,44,45,46)/t24?,26?,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 696.82 g/mol, XLogP of 7.35, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158550903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).