5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid

C28H40ClN5O4S — CID 56647019

IUPAC5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCCCCC(=O)O)CC1
InChIInChI=1S/C28H40ClN5O4S/c1-19-16-24(29)32-21(3)26(19)27(37)30-12-7-20(2)33-13-8-23(9-14-33)34(17-22-10-15-39-18-22)28(38)31-11-5-4-6-25(35)36/h10,15-16,18,20,23H,4-9,11-14,17H2,1-3H3,(H,30,37)(H,31,38)(H,35,36)/t20-/m1/s1
InChIKeyQIXQLHIFDXGXNQ-HXUWFJFHSA-N
MW578.18 g/mol
LogP4.85
Rot. Bonds13

About 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid

5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid (PubChem CID 56647019) has the molecular formula C28H40ClN5O4S and a molecular weight of 578.18 g/mol. Its IUPAC name is 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
PubChem CID56647019
Molecular FormulaC28H40ClN5O4S
Molecular Weight578.18 g/mol
Exact Mass577.25
IUPAC Name5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCCCCC(=O)O)CC1
InChIInChI=1S/C28H40ClN5O4S/c1-19-16-24(29)32-21(3)26(19)27(37)30-12-7-20(2)33-13-8-23(9-14-33)34(17-22-10-15-39-18-22)28(38)31-11-5-4-6-25(35)36/h10,15-16,18,20,23H,4-9,11-14,17H2,1-3H3,(H,30,37)(H,31,38)(H,35,36)/t20-/m1/s1
InChIKeyQIXQLHIFDXGXNQ-HXUWFJFHSA-N
XLogP4.85
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.18
LogP ≤ 54.85
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 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid (CID 56647019) is 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCCCCC(=O)O)CC1.
What is the InChIKey of 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is QIXQLHIFDXGXNQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H40ClN5O4S/c1-19-16-24(29)32-21(3)26(19)27(37)30-12-7-20(2)33-13-8-23(9-14-33)34(17-22-10-15-39-18-22)28(38)31-11-5-4-6-25(35)36/h10,15-16,18,20,23H,4-9,11-14,17H2,1-3H3,(H,30,37)(H,31,38)(H,35,36)/t20-/m1/s1.
What are the key properties of 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid?
5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 578.18 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 56647019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).