S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate

C35H39N5O6S — CID 54147536

About S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate

S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate (PubChem CID 54147536) has the molecular formula C35H39N5O6S and a molecular weight of 657.79 g/mol. Its IUPAC name is S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate.

Molecular Properties

• Compound Name: S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate
• PubChem CID: 54147536
• Molecular Formula: C35H39N5O6S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.26
• IUPAC Name: S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate
• SMILES: CC(=O)S[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C35H39N5O6S/c1-22(2)19-28(32(43)38-29(20-24-11-5-4-6-12-24)31(42)37-25-13-9-17-36-21-25)39-33(44)30(47-23(3)41)16-10-18-40-34(45)26-14-7-8-15-27(26)35(40)46/h4-9,11-15,17,21-22,28-30H,10,16,18-20H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)/t28-,29-,30-/m0/s1
• InChIKey: OFLJIGQXLBOGQO-DTXPUJKBSA-N
• XLogP: 4.00
• TPSA: 154.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate?

The IUPAC name of S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate (CID 54147536) is S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate.

What is the SMILES notation for S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate?

The canonical SMILES for S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate is CC(=O)S[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1.

What is the InChIKey of S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate?

The InChIKey is OFLJIGQXLBOGQO-DTXPUJKBSA-N. The full InChI is InChI=1S/C35H39N5O6S/c1-22(2)19-28(32(43)38-29(20-24-11-5-4-6-12-24)31(42)37-25-13-9-17-36-21-25)39-33(44)30(47-23(3)41)16-10-18-40-34(45)26-14-7-8-15-27(26)35(40)46/h4-9,11-15,17,21-22,28-30H,10,16,18-20H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)/t28-,29-,30-/m0/s1.

What are the key properties of S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate?

S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate has a molecular weight of 657.79 g/mol, XLogP of 4.00, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate is sourced from PubChem (CID 54147536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).