methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate

C27H36N6O4S — CID 67587392

About methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 67587392) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 67587392
• Molecular Formula: C27H36N6O4S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.25
• IUPAC Name: methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)C(CCSC)NC(=O)CN(Cc1ccccc1C#N)C[C@@H]1CCCN1C(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C27H36N6O4S/c1-37-27(36)24(11-13-38-2)31-25(34)18-32(16-21-7-4-3-6-20(21)14-28)17-23-8-5-12-33(23)26(35)10-9-22-15-29-19-30-22/h3-4,6-7,15,19,23-24H,5,8-13,16-18H2,1-2H3,(H,29,30)(H,31,34)/t23-,24?/m0/s1
• InChIKey: XTEQPZARJCTXPJ-UXMRNZNESA-N
• XLogP: 2.12
• TPSA: 131.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate (CID 67587392) is methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CN(Cc1ccccc1C#N)C[C@@H]1CCCN1C(=O)CCc1cnc[nH]1.

What is the InChIKey of methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is XTEQPZARJCTXPJ-UXMRNZNESA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-37-27(36)24(11-13-38-2)31-25(34)18-32(16-21-7-4-3-6-20(21)14-28)17-23-8-5-12-33(23)26(35)10-9-22-15-29-19-30-22/h3-4,6-7,15,19,23-24H,5,8-13,16-18H2,1-2H3,(H,29,30)(H,31,34)/t23-,24?/m0/s1.

What are the key properties of methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 540.69 g/mol, XLogP of 2.12, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 67587392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).