(2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide

C27H26N8O2S2 — CID 126621127

About (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide

(2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide (PubChem CID 126621127) has the molecular formula C27H26N8O2S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide.

Molecular Properties

• Compound Name: (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide
• PubChem CID: 126621127
• Molecular Formula: C27H26N8O2S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.16
• IUPAC Name: (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide
• SMILES: C#C[C@H](C(=O)Nc1nnc(C[C@@H]2CC[C@H](c3nnc(NC(=O)[C@@H](C)c4cccnc4)s3)C2)s1)c1cccnc1
• InChI: InChI=1S/C27H26N8O2S2/c1-3-21(20-7-5-11-29-15-20)24(37)31-26-34-32-22(38-26)13-17-8-9-18(12-17)25-33-35-27(39-25)30-23(36)16(2)19-6-4-10-28-14-19/h1,4-7,10-11,14-18,21H,8-9,12-13H2,2H3,(H,30,35,36)(H,31,34,37)/t16-,17+,18-,21-/m0/s1
• InChIKey: VGSWJAPLSFTUIV-NYUBLWNDSA-N
• XLogP: 4.40
• TPSA: 135.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide?

The IUPAC name of (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide (CID 126621127) is (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide.

What is the SMILES notation for (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide?

The canonical SMILES for (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide is C#C[C@H](C(=O)Nc1nnc(C[C@@H]2CC[C@H](c3nnc(NC(=O)[C@@H](C)c4cccnc4)s3)C2)s1)c1cccnc1.

What is the InChIKey of (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide?

The InChIKey is VGSWJAPLSFTUIV-NYUBLWNDSA-N. The full InChI is InChI=1S/C27H26N8O2S2/c1-3-21(20-7-5-11-29-15-20)24(37)31-26-34-32-22(38-26)13-17-8-9-18(12-17)25-33-35-27(39-25)30-23(36)16(2)19-6-4-10-28-14-19/h1,4-7,10-11,14-18,21H,8-9,12-13H2,2H3,(H,30,35,36)(H,31,34,37)/t16-,17+,18-,21-/m0/s1.

What are the key properties of (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide?

(2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide has a molecular weight of 558.69 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2S)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide is sourced from PubChem (CID 126621127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).