N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C41H71N5O6S — CID 22717845

About N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 22717845) has the molecular formula C41H71N5O6S and a molecular weight of 762.12 g/mol. Its IUPAC name is N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 22717845
• Molecular Formula: C41H71N5O6S
• Molecular Weight: 762.12 g/mol
• Exact Mass: 761.51
• IUPAC Name: N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)N(CC)c1ccc(O)cc1)SC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C41H71N5O6S/c1-15-28(7)38(44(13)40(51)36(26(3)4)42-39(50)37(27(5)6)43(11)12)32(52-14)24-34(48)46-23-17-18-31(46)33(53-41(8,9)10)25-35(49)45(16-2)29-19-21-30(47)22-20-29/h19-22,26-28,31-33,36-38,47H,15-18,23-25H2,1-14H3,(H,42,50)
• InChIKey: RZMJRQPAQDAGSC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.12
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 22717845) is N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

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

The canonical SMILES for N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)N(CC)c1ccc(O)cc1)SC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

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

The InChIKey is RZMJRQPAQDAGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71N5O6S/c1-15-28(7)38(44(13)40(51)36(26(3)4)42-39(50)37(27(5)6)43(11)12)32(52-14)24-34(48)46-23-17-18-31(46)33(53-41(8,9)10)25-35(49)45(16-2)29-19-21-30(47)22-20-29/h19-22,26-28,31-33,36-38,47H,15-18,23-25H2,1-14H3,(H,42,50).

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

N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 762.12 g/mol, XLogP of 6.03, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 22717845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).