2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C40H63N5O5S — CID 10190475

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 10190475) has the molecular formula C40H63N5O5S and a molecular weight of 726.04 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 10190475
• Molecular Formula: C40H63N5O5S
• Molecular Weight: 726.04 g/mol
• Exact Mass: 725.45
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)Nc1ccc2ccccc2c1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C40H63N5O5S/c1-12-27(6)38(44(9)40(49)36(25(2)3)42-39(48)37(26(4)5)43(7)8)32(50-10)23-35(47)45-21-15-18-31(45)33(51-11)24-34(46)41-30-20-19-28-16-13-14-17-29(28)22-30/h13-14,16-17,19-20,22,25-27,31-33,36-38H,12,15,18,21,23-24H2,1-11H3,(H,41,46)(H,42,48)
• InChIKey: SXPRTOQQPPLMEJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.04
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 10190475) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)Nc1ccc2ccccc2c1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is SXPRTOQQPPLMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63N5O5S/c1-12-27(6)38(44(9)40(49)36(25(2)3)42-39(48)37(26(4)5)43(7)8)32(50-10)23-35(47)45-21-15-18-31(45)33(51-11)24-34(46)41-30-20-19-28-16-13-14-17-29(28)22-30/h13-14,16-17,19-20,22,25-27,31-33,36-38H,12,15,18,21,23-24H2,1-11H3,(H,41,46)(H,42,48).

What are the key properties of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 726.04 g/mol, XLogP of 5.90, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 10190475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).