N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide

C36H43N5O4S — CID 20827566

About N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide

N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide (PubChem CID 20827566) has the molecular formula C36H43N5O4S and a molecular weight of 641.84 g/mol. Its IUPAC name is N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide
• PubChem CID: 20827566
• Molecular Formula: C36H43N5O4S
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.30
• IUPAC Name: N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide
• SMILES: CN(C(=O)COCC1CCCN1)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1cccs1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C36H43N5O4S/c1-40(34(42)25-45-24-30-9-5-16-38-30)33(22-27-11-12-28-7-3-4-8-29(28)21-27)36(44)41(2)32(23-31-10-6-20-46-31)35(43)39-19-15-26-13-17-37-18-14-26/h3-4,6-8,10-14,17-18,20-21,30,32-33,38H,5,9,15-16,19,22-25H2,1-2H3,(H,39,43)
• InChIKey: DUJONEMXAIWDNB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide?

The IUPAC name of N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide (CID 20827566) is N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide.

What is the SMILES notation for N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide?

The canonical SMILES for N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide is CN(C(=O)COCC1CCCN1)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1cccs1)C(=O)NCCc1ccncc1.

What is the InChIKey of N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide?

The InChIKey is DUJONEMXAIWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4S/c1-40(34(42)25-45-24-30-9-5-16-38-30)33(22-27-11-12-28-7-3-4-8-29(28)21-27)36(44)41(2)32(23-31-10-6-20-46-31)35(43)39-19-15-26-13-17-37-18-14-26/h3-4,6-8,10-14,17-18,20-21,30,32-33,38H,5,9,15-16,19,22-25H2,1-2H3,(H,39,43).

What are the key properties of N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide?

N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide has a molecular weight of 641.84 g/mol, XLogP of 3.86, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide is sourced from PubChem (CID 20827566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).