2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid

C35H47N5O6 — CID 67247937

IUPAC2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
SMILESCc1cc(C[C@@H](C(=O)N2CCC(N3CCOCC3)(N3CCc4ccccc4NC3=O)CC2)C2CCCCN2C(=O)O)cc(C)c1O
InChIInChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)31(24)41)23-28(30-9-5-6-13-39(30)34(44)45)32(42)37-15-11-35(12-16-37,38-17-19-46-20-18-38)40-14-10-27-7-3-4-8-29(27)36-33(40)43/h3-4,7-8,21-22,28,30,41H,5-6,9-20,23H2,1-2H3,(H,36,43)(H,44,45)/t28-,30?/m1/s1
InChIKeyLTLIRUWSIAHSQF-KFMIKNBQSA-N
MW633.79 g/mol
LogP4.44
Rot. Bonds6

About 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid

2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid (PubChem CID 67247937) has the molecular formula C35H47N5O6 and a molecular weight of 633.79 g/mol. Its IUPAC name is 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
PubChem CID67247937
Molecular FormulaC35H47N5O6
Molecular Weight633.79 g/mol
Exact Mass633.35
IUPAC Name2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
SMILESCc1cc(C[C@@H](C(=O)N2CCC(N3CCOCC3)(N3CCc4ccccc4NC3=O)CC2)C2CCCCN2C(=O)O)cc(C)c1O
InChIInChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)31(24)41)23-28(30-9-5-6-13-39(30)34(44)45)32(42)37-15-11-35(12-16-37,38-17-19-46-20-18-38)40-14-10-27-7-3-4-8-29(27)36-33(40)43/h3-4,7-8,21-22,28,30,41H,5-6,9-20,23H2,1-2H3,(H,36,43)(H,44,45)/t28-,30?/m1/s1
InChIKeyLTLIRUWSIAHSQF-KFMIKNBQSA-N
XLogP4.44
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.79
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid (CID 67247937) is 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid is Cc1cc(C[C@@H](C(=O)N2CCC(N3CCOCC3)(N3CCc4ccccc4NC3=O)CC2)C2CCCCN2C(=O)O)cc(C)c1O.
What is the InChIKey of 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid?
The InChIKey is LTLIRUWSIAHSQF-KFMIKNBQSA-N. The full InChI is InChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)31(24)41)23-28(30-9-5-6-13-39(30)34(44)45)32(42)37-15-11-35(12-16-37,38-17-19-46-20-18-38)40-14-10-27-7-3-4-8-29(27)36-33(40)43/h3-4,7-8,21-22,28,30,41H,5-6,9-20,23H2,1-2H3,(H,36,43)(H,44,45)/t28-,30?/m1/s1.
What are the key properties of 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid?
2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid has a molecular weight of 633.79 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-morpholin-4-yl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67247937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).