methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate

C28H40N4O4S — CID 54024810

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

methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 54024810) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 54024810
• Molecular Formula: C28H40N4O4S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.28
• IUPAC Name: methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C(C(=O)CN(C)C)[C@@H]1CCCN1
• InChI: InChI=1S/C28H40N4O4S/c1-31(2)18-25(33)27(23-13-8-15-29-23)32(17-21-11-7-10-20-9-5-6-12-22(20)21)19-26(34)30-24(14-16-37-4)28(35)36-3/h5-7,9-12,23-24,27,29H,8,13-19H2,1-4H3,(H,30,34)/t23-,24-,27?/m0/s1
• InChIKey: LBKWEIYDYYVQMQ-HFKGTQBBSA-N
• XLogP: 2.30
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate (CID 54024810) is methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate.

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

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

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

The InChIKey is LBKWEIYDYYVQMQ-HFKGTQBBSA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-31(2)18-25(33)27(23-13-8-15-29-23)32(17-21-11-7-10-20-9-5-6-12-22(20)21)19-26(34)30-24(14-16-37-4)28(35)36-3/h5-7,9-12,23-24,27,29H,8,13-19H2,1-4H3,(H,30,34)/t23-,24-,27?/m0/s1.

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

methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 528.72 g/mol, XLogP of 2.30, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[3-(dimethylamino)-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54024810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).