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

C43H67N5O6S — CID 22717762

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-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-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 22717762) has the molecular formula C43H67N5O6S and a molecular weight of 782.11 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-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-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 22717762
• Molecular Formula: C43H67N5O6S
• Molecular Weight: 782.11 g/mol
• Exact Mass: 781.48
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)NCCc1ccccc1)Sc1ccc(O)cc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C43H67N5O6S/c1-11-30(6)41(47(9)43(53)39(28(2)3)45-42(52)40(29(4)5)46(7)8)35(54-10)26-38(51)48-25-15-18-34(48)36(55-33-21-19-32(49)20-22-33)27-37(50)44-24-23-31-16-13-12-14-17-31/h12-14,16-17,19-22,28-30,34-36,39-41,49H,11,15,18,23-27H2,1-10H3,(H,44,50)(H,45,52)
• InChIKey: RTOCIHLWAJUTBB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.11
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-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-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 22717762) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-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-(4-hydroxyphenyl)sulfanyl-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-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)NCCc1ccccc1)Sc1ccc(O)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-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is RTOCIHLWAJUTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67N5O6S/c1-11-30(6)41(47(9)43(53)39(28(2)3)45-42(52)40(29(4)5)46(7)8)35(54-10)26-38(51)48-25-15-18-34(48)36(55-33-21-19-32(49)20-22-33)27-37(50)44-24-23-31-16-13-12-14-17-31/h12-14,16-17,19-22,28-30,34-36,39-41,49H,11,15,18,23-27H2,1-10H3,(H,44,50)(H,45,52).

What are the key properties of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-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-(4-hydroxyphenyl)sulfanyl-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 782.11 g/mol, XLogP of 5.60, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-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 22717762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).