2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C44H69N5O6S — CID 159342515

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 159342515) has the molecular formula C44H69N5O6S and a molecular weight of 796.13 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 159342515
• Molecular Formula: C44H69N5O6S
• Molecular Weight: 796.13 g/mol
• Exact Mass: 795.50
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1CCC(=O)NC(Cc1ccccc1)Sc1ccc(OC)cc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C44H69N5O6S/c1-12-31(6)42(48(9)44(53)40(29(2)3)46-43(52)41(30(4)5)47(7)8)36(55-11)28-39(51)49-26-16-19-33(49)20-25-37(50)45-38(27-32-17-14-13-15-18-32)56-35-23-21-34(54-10)22-24-35/h13-15,17-18,21-24,29-31,33,36,38,40-42H,12,16,19-20,25-28H2,1-11H3,(H,45,50)(H,46,52)
• InChIKey: LGHQMYMJSPIVLR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.13
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 159342515) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

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

The canonical SMILES for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1CCC(=O)NC(Cc1ccccc1)Sc1ccc(OC)cc1)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-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is LGHQMYMJSPIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69N5O6S/c1-12-31(6)42(48(9)44(53)40(29(2)3)46-43(52)41(30(4)5)47(7)8)36(55-11)28-39(51)49-26-16-19-33(49)20-25-37(50)45-38(27-32-17-14-13-15-18-32)56-35-23-21-34(54-10)22-24-35/h13-15,17-18,21-24,29-31,33,36,38,40-42H,12,16,19-20,25-28H2,1-11H3,(H,45,50)(H,46,52).

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

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 796.13 g/mol, XLogP of 6.25, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[3-[[1-(4-methoxyphenyl)sulfanyl-2-phenylethyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 159342515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).