2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C39H67N5O5S — CID 10305691

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 10305691) has the molecular formula C39H67N5O5S and a molecular weight of 718.06 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 10305691
• Molecular Formula: C39H67N5O5S
• Molecular Weight: 718.06 g/mol
• Exact Mass: 717.49
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCSC(CC(=O)NCCc1ccccc1)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C39H67N5O5S/c1-12-28(7)37(43(10)39(48)35(26(3)4)41-38(47)36(27(5)6)42(8)9)31(49-11)24-34(46)44-23-17-20-30(44)32(50-13-2)25-33(45)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,26-28,30-32,35-37H,12-13,17,20-25H2,1-11H3,(H,40,45)(H,41,47)
• InChIKey: MZAFETQITGIVSP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.06
LogP ≤ 5	4.85
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-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 10305691) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCSC(CC(=O)NCCc1ccccc1)C1CCCN1C(=O)CC(OC)C(C(C)CC)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-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is MZAFETQITGIVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N5O5S/c1-12-28(7)37(43(10)39(48)35(26(3)4)41-38(47)36(27(5)6)42(8)9)31(49-11)24-34(46)44-23-17-20-30(44)32(50-13-2)25-33(45)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,26-28,30-32,35-37H,12-13,17,20-25H2,1-11H3,(H,40,45)(H,41,47).

What are the key properties of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 718.06 g/mol, XLogP of 4.85, 21 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-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 10305691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).