3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid

C27H35N3O6S — CID 70333629

IUPAC3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCC1Oc1cc(N2CCCC2)ccc1C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C27H35N3O6S/c1-17-16-30(26(34)36-27(2,3)4)13-9-21(17)35-22-15-18(29-11-5-6-12-29)7-8-19(22)24(31)28-20-10-14-37-23(20)25(32)33/h7-8,10,14-15,17,21H,5-6,9,11-13,16H2,1-4H3,(H,28,31)(H,32,33)/t17-,21?/m1/s1
InChIKeyLVPHDZLCAJLJCK-OQHSHRKDSA-N
MW529.66 g/mol
LogP5.32
Rot. Bonds6

About 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid

3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid (PubChem CID 70333629) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid
PubChem CID70333629
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Name3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCC1Oc1cc(N2CCCC2)ccc1C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C27H35N3O6S/c1-17-16-30(26(34)36-27(2,3)4)13-9-21(17)35-22-15-18(29-11-5-6-12-29)7-8-19(22)24(31)28-20-10-14-37-23(20)25(32)33/h7-8,10,14-15,17,21H,5-6,9,11-13,16H2,1-4H3,(H,28,31)(H,32,33)/t17-,21?/m1/s1
InChIKeyLVPHDZLCAJLJCK-OQHSHRKDSA-N
XLogP5.32
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid 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 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate
CID 89198653
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291
tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
CID 89099103
N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68832270
tert-butyl 4-[5-methoxy-2-[[2-[(4-methoxybenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91306872
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
CID 69370848
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178850
3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid
CID 67606176

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid (CID 70333629) is 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)CCC1Oc1cc(N2CCCC2)ccc1C(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is LVPHDZLCAJLJCK-OQHSHRKDSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-17-16-30(26(34)36-27(2,3)4)13-9-21(17)35-22-15-18(29-11-5-6-12-29)7-8-19(22)24(31)28-20-10-14-37-23(20)25(32)33/h7-8,10,14-15,17,21H,5-6,9,11-13,16H2,1-4H3,(H,28,31)(H,32,33)/t17-,21?/m1/s1.
What are the key properties of 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid?
3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 529.66 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70333629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).