methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate

C31H38N4O4S — CID 67762912

About methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate (PubChem CID 67762912) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate
• PubChem CID: 67762912
• Molecular Formula: C31H38N4O4S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.26
• IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C(C(=O)Cc1ccccn1)[C@@H]1CCCN1
• InChI: InChI=1S/C31H38N4O4S/c1-39-31(38)27(15-18-40-2)34-29(37)21-35(20-23-11-7-10-22-9-3-4-13-25(22)23)30(26-14-8-17-33-26)28(36)19-24-12-5-6-16-32-24/h3-7,9-13,16,26-27,30,33H,8,14-15,17-21H2,1-2H3,(H,34,37)/t26-,27-,30?/m0/s1
• InChIKey: YJXVZODBEHBKMT-WPVVHWIUSA-N
• XLogP: 3.38
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate?

The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate (CID 67762912) is methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate?

The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C(C(=O)Cc1ccccn1)[C@@H]1CCCN1.

What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate?

The InChIKey is YJXVZODBEHBKMT-WPVVHWIUSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-39-31(38)27(15-18-40-2)34-29(37)21-35(20-23-11-7-10-22-9-3-4-13-25(22)23)30(26-14-8-17-33-26)28(36)19-24-12-5-6-16-32-24/h3-7,9-13,16,26-27,30,33H,8,14-15,17-21H2,1-2H3,(H,34,37)/t26-,27-,30?/m0/s1.

What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate?

methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate has a molecular weight of 562.74 g/mol, XLogP of 3.38, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[2-oxo-3-pyridin-2-yl-1-[(2S)-pyrrolidin-2-yl]propyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 67762912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).