4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid

C27H38ClN5O4S — CID 56646975

IUPAC4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCCCC(=O)O)CC1
InChIInChI=1S/C27H38ClN5O4S/c1-18-15-23(28)31-20(3)25(18)26(36)29-11-6-19(2)32-12-7-22(8-13-32)33(16-21-9-14-38-17-21)27(37)30-10-4-5-24(34)35/h9,14-15,17,19,22H,4-8,10-13,16H2,1-3H3,(H,29,36)(H,30,37)(H,34,35)/t19-/m1/s1
InChIKeyVPJBCWCQFZDBTK-LJQANCHMSA-N
MW564.15 g/mol
LogP4.46
Rot. Bonds12

About 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid

4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 56646975) has the molecular formula C27H38ClN5O4S and a molecular weight of 564.15 g/mol. Its IUPAC name is 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID56646975
Molecular FormulaC27H38ClN5O4S
Molecular Weight564.15 g/mol
Exact Mass563.23
IUPAC Name4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCCCC(=O)O)CC1
InChIInChI=1S/C27H38ClN5O4S/c1-18-15-23(28)31-20(3)25(18)26(36)29-11-6-19(2)32-12-7-22(8-13-32)33(16-21-9-14-38-17-21)27(37)30-10-4-5-24(34)35/h9,14-15,17,19,22H,4-8,10-13,16H2,1-3H3,(H,29,36)(H,30,37)(H,34,35)/t19-/m1/s1
InChIKeyVPJBCWCQFZDBTK-LJQANCHMSA-N
XLogP4.46
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.15
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[[[1-[(1R)-3-[(6-chloro-2,4-dimethyl-pyridine-3-carbonyl)amino]-1-methyl-propyl]-4-piperidyl]-(3-thienylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 15940498
6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15940799
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(2-oxooxazolidin-3-yl)acetyl]-(3-thienylmethyl)amino]-1-piperidyl]butyl]pyridine-3-carboxamide
CID 15940800
6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15940801
6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15941083
2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-pyridine-3-carboxamide
CID 15941086
2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-pyridine-3-carboxamide
CID 15941255
6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 57384005
6-chloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 57384006
2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-1-oxido-pyridin-1-ium-3-carboxamide
CID 59458061
6-chloro-N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 59458247
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 62706106

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid (CID 56646975) is 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCCCC(=O)O)CC1.
What is the InChIKey of 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is VPJBCWCQFZDBTK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H38ClN5O4S/c1-18-15-23(28)31-20(3)25(18)26(36)29-11-6-19(2)32-12-7-22(8-13-32)33(16-21-9-14-38-17-21)27(37)30-10-4-5-24(34)35/h9,14-15,17,19,22H,4-8,10-13,16H2,1-3H3,(H,29,36)(H,30,37)(H,34,35)/t19-/m1/s1.
What are the key properties of 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 564.15 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 56646975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).