methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate

C31H37N5O6S — CID 86603484

About methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate

methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate (PubChem CID 86603484) has the molecular formula C31H37N5O6S and a molecular weight of 607.73 g/mol. Its IUPAC name is methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate
• PubChem CID: 86603484
• Molecular Formula: C31H37N5O6S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.25
• IUPAC Name: methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(NC(=O)CNCC(=O)N2CCCC2C#N)cc1)NC(=O)C(CSC(C)=O)Cc1ccccc1
• InChI: InChI=1S/C31H37N5O6S/c1-21(37)43-20-24(15-22-7-4-3-5-8-22)30(40)35-27(31(41)42-2)16-23-10-12-25(13-11-23)34-28(38)18-33-19-29(39)36-14-6-9-26(36)17-32/h3-5,7-8,10-13,24,26-27,33H,6,9,14-16,18-20H2,1-2H3,(H,34,38)(H,35,40)
• InChIKey: PBXSIFLAOJOSID-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 157.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate?

The IUPAC name of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate (CID 86603484) is methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate.

What is the SMILES notation for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate?

The canonical SMILES for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate is COC(=O)C(Cc1ccc(NC(=O)CNCC(=O)N2CCCC2C#N)cc1)NC(=O)C(CSC(C)=O)Cc1ccccc1.

What is the InChIKey of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate?

The InChIKey is PBXSIFLAOJOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6S/c1-21(37)43-20-24(15-22-7-4-3-5-8-22)30(40)35-27(31(41)42-2)16-23-10-12-25(13-11-23)34-28(38)18-33-19-29(39)36-14-6-9-26(36)17-32/h3-5,7-8,10-13,24,26-27,33H,6,9,14-16,18-20H2,1-2H3,(H,34,38)(H,35,40).

What are the key properties of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate?

methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate has a molecular weight of 607.73 g/mol, XLogP of 2.07, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate is sourced from PubChem (CID 86603484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).