methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate

C31H43N5O8S — CID 86603488

About methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate

methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate (PubChem CID 86603488) has the molecular formula C31H43N5O8S and a molecular weight of 645.78 g/mol. Its IUPAC name is methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate
• PubChem CID: 86603488
• Molecular Formula: C31H43N5O8S
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.28
• IUPAC Name: methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate
• SMILES: COC(=O)C(CNC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N)NC(=O)C(CSC(C)=O)Cc1ccccc1
• InChI: InChI=1S/C31H43N5O8S/c1-20(37)45-19-22(16-21-10-7-6-8-11-21)27(39)34-25(29(41)43-5)18-33-26(38)14-13-24(35-30(42)44-31(2,3)4)28(40)36-15-9-12-23(36)17-32/h6-8,10-11,22-25H,9,12-16,18-19H2,1-5H3,(H,33,38)(H,34,39)(H,35,42)
• InChIKey: UBDPISUSPYULKX-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 184.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate?

The IUPAC name of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate (CID 86603488) is methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate.

What is the SMILES notation for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate?

The canonical SMILES for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate is COC(=O)C(CNC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N)NC(=O)C(CSC(C)=O)Cc1ccccc1.

What is the InChIKey of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate?

The InChIKey is UBDPISUSPYULKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O8S/c1-20(37)45-19-22(16-21-10-7-6-8-11-21)27(39)34-25(29(41)43-5)18-33-26(38)14-13-24(35-30(42)44-31(2,3)4)28(40)36-15-9-12-23(36)17-32/h6-8,10-11,22-25H,9,12-16,18-19H2,1-5H3,(H,33,38)(H,34,39)(H,35,42).

What are the key properties of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate?

methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate has a molecular weight of 645.78 g/mol, XLogP of 2.09, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 86603488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).