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

C26H36ClN5O4S — CID 56646974

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

3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 56646974) has the molecular formula C26H36ClN5O4S and a molecular weight of 550.13 g/mol. Its IUPAC name is 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
• PubChem CID: 56646974
• Molecular Formula: C26H36ClN5O4S
• Molecular Weight: 550.13 g/mol
• Exact Mass: 549.22
• IUPAC Name: 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCCC(=O)O)CC1
• InChI: InChI=1S/C26H36ClN5O4S/c1-17-14-22(27)30-19(3)24(17)25(35)28-9-4-18(2)31-11-6-21(7-12-31)32(15-20-8-13-37-16-20)26(36)29-10-5-23(33)34/h8,13-14,16,18,21H,4-7,9-12,15H2,1-3H3,(H,28,35)(H,29,36)(H,33,34)/t18-/m1/s1
• InChIKey: KIUNIPXEMBGFSO-GOSISDBHSA-N
• XLogP: 4.07
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.13
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid?

The IUPAC name of 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid (CID 56646974) is 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid?

The canonical SMILES for 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCCC(=O)O)CC1.

What is the InChIKey of 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid?

The InChIKey is KIUNIPXEMBGFSO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H36ClN5O4S/c1-17-14-22(27)30-19(3)24(17)25(35)28-9-4-18(2)31-11-6-21(7-12-31)32(15-20-8-13-37-16-20)26(36)29-10-5-23(33)34/h8,13-14,16,18,21H,4-7,9-12,15H2,1-3H3,(H,28,35)(H,29,36)(H,33,34)/t18-/m1/s1.

What are the key properties of 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid?

3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 550.13 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 56646974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).