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

C23H29N3O4S2 — CID 12972254

IUPAC2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
SMILESCCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(27)26-23(9-3-4-10-23)22(30)25-18(21(28)29)12-15-6-7-17(24-13-15)16-8-11-32-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1
InChIKeyQXMSHRAINFQLIJ-GGYWPGCISA-N
MW475.64 g/mol
LogP3.45
Rot. Bonds10

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

2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid (PubChem CID 12972254) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
PubChem CID12972254
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
SMILESCCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(27)26-23(9-3-4-10-23)22(30)25-18(21(28)29)12-15-6-7-17(24-13-15)16-8-11-32-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1
InChIKeyQXMSHRAINFQLIJ-GGYWPGCISA-N
XLogP3.45
TPSA108.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.45
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-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid (CID 12972254) is 2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid is CCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The InChIKey is QXMSHRAINFQLIJ-GGYWPGCISA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(27)26-23(9-3-4-10-23)22(30)25-18(21(28)29)12-15-6-7-17(24-13-15)16-8-11-32-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1.
What are the key properties of 2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid has a molecular weight of 475.64 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(2S)-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 12972254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).