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

C30H42ClN5O4S — CID 25025486

IUPAC5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccsc3)C(=O)NCCCCC(=O)O)CC2)CC1
InChIInChI=1S/C30H42ClN5O4S/c1-21-18-25(31)33-22(2)27(21)28(39)34-15-10-30(3,11-16-34)35-13-7-24(8-14-35)36(19-23-9-17-41-20-23)29(40)32-12-5-4-6-26(37)38/h9,17-18,20,24H,4-8,10-16,19H2,1-3H3,(H,32,40)(H,37,38)
InChIKeyUIFFVZXEHLDWRK-UHFFFAOYSA-N
MW604.22 g/mol
LogP5.34
Rot. Bonds10

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

5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid (PubChem CID 25025486) has the molecular formula C30H42ClN5O4S and a molecular weight of 604.22 g/mol. Its IUPAC name is 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
PubChem CID25025486
Molecular FormulaC30H42ClN5O4S
Molecular Weight604.22 g/mol
Exact Mass603.26
IUPAC Name5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccsc3)C(=O)NCCCCC(=O)O)CC2)CC1
InChIInChI=1S/C30H42ClN5O4S/c1-21-18-25(31)33-22(2)27(21)28(39)34-15-10-30(3,11-16-34)35-13-7-24(8-14-35)36(19-23-9-17-41-20-23)29(40)32-12-5-4-6-26(37)38/h9,17-18,20,24H,4-8,10-16,19H2,1-3H3,(H,32,40)(H,37,38)
InChIKeyUIFFVZXEHLDWRK-UHFFFAOYSA-N
XLogP5.34
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.22
LogP ≤ 55.34
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid (CID 25025486) is 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid is Cc1cc(Cl)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccsc3)C(=O)NCCCCC(=O)O)CC2)CC1.
What is the InChIKey of 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is UIFFVZXEHLDWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN5O4S/c1-21-18-25(31)33-22(2)27(21)28(39)34-15-10-30(3,11-16-34)35-13-7-24(8-14-35)36(19-23-9-17-41-20-23)29(40)32-12-5-4-6-26(37)38/h9,17-18,20,24H,4-8,10-16,19H2,1-3H3,(H,32,40)(H,37,38).
What are the key properties of 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid?
5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 604.22 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[1-(6-chloro-2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 25025486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).