4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide

C40H49N7O4 — CID 160977849

IUPAC4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide
SMILESCCOc1cc(C(=O)NC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
InChIInChI=1S/C40H49N7O4/c1-2-51-37-23-31(39(49)46-34-17-19-42-20-18-34)13-16-35(37)28-7-3-26(4-8-28)21-32(22-36(48)29-9-5-27(24-41)6-10-29)40(50)45-33-14-11-30(12-15-33)38-43-25-44-47-38/h3-4,7-8,11-16,23,27,29,32,34,42H,2,5-6,9-10,17-22,24-25,41H2,1H3,(H,45,50)(H,46,49)/t27?,29?,32-/m1/s1
InChIKeySZCMSCAHWLTLSN-FRIZYSNZSA-N
MW691.88 g/mol
LogP5.93
Rot. Bonds14

About 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide (PubChem CID 160977849) has the molecular formula C40H49N7O4 and a molecular weight of 691.88 g/mol. Its IUPAC name is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide
PubChem CID160977849
Molecular FormulaC40H49N7O4
Molecular Weight691.88 g/mol
Exact Mass691.38
IUPAC Name4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide
SMILESCCOc1cc(C(=O)NC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
InChIInChI=1S/C40H49N7O4/c1-2-51-37-23-31(39(49)46-34-17-19-42-20-18-34)13-16-35(37)28-7-3-26(4-8-28)21-32(22-36(48)29-9-5-27(24-41)6-10-29)40(50)45-33-14-11-30(12-15-33)38-43-25-44-47-38/h3-4,7-8,11-16,23,27,29,32,34,42H,2,5-6,9-10,17-22,24-25,41H2,1H3,(H,45,50)(H,46,49)/t27?,29?,32-/m1/s1
InChIKeySZCMSCAHWLTLSN-FRIZYSNZSA-N
XLogP5.93
TPSA159.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide with MolForge

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Related Compounds

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
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
CID 147932515
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-(4-cyano-2-methylphenyl)phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159457382
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 158680688
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 122528441
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 146779405
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 162097178
(2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 161155034
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-methyl-4-(piperidin-4-ylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158482576
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
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide (CID 160977849) is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide is CCOc1cc(C(=O)NC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1.
What is the InChIKey of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide?
The InChIKey is SZCMSCAHWLTLSN-FRIZYSNZSA-N. The full InChI is InChI=1S/C40H49N7O4/c1-2-51-37-23-31(39(49)46-34-17-19-42-20-18-34)13-16-35(37)28-7-3-26(4-8-28)21-32(22-36(48)29-9-5-27(24-41)6-10-29)40(50)45-33-14-11-30(12-15-33)38-43-25-44-47-38/h3-4,7-8,11-16,23,27,29,32,34,42H,2,5-6,9-10,17-22,24-25,41H2,1H3,(H,45,50)(H,46,49)/t27?,29?,32-/m1/s1.
What are the key properties of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide?
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide has a molecular weight of 691.88 g/mol, XLogP of 5.93, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 160977849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).