2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid

C24H31N3O4S2 — CID 12972252

IUPAC2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
SMILESCCCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m1/s1
InChIKeyFLYBPKUINQCIHV-GFOWMXPYSA-N
MW489.66 g/mol
LogP3.84
Rot. Bonds11

About 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid

2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid (PubChem CID 12972252) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
PubChem CID12972252
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC Name2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
SMILESCCCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m1/s1
InChIKeyFLYBPKUINQCIHV-GFOWMXPYSA-N
XLogP3.84
TPSA108.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid (CID 12972252) is 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid is CCCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The InChIKey is FLYBPKUINQCIHV-GFOWMXPYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m1/s1.
What are the key properties of 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid has a molecular weight of 489.66 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(2R)-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 12972252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).