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

C42H73N5O6S — CID 22717776

About N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-3-hydroxyanilino)-2-methyl-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-3-hydroxyanilino)-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 22717776) has the molecular formula C42H73N5O6S and a molecular weight of 776.14 g/mol. Its IUPAC name is N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-3-hydroxyanilino)-2-methyl-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-3-hydroxyanilino)-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 22717776
• Molecular Formula: C42H73N5O6S
• Molecular Weight: 776.14 g/mol
• Exact Mass: 775.53
• IUPAC Name: N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-3-hydroxyanilino)-2-methyl-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(SC(C)(C)C)C(C)C(=O)N(CC)c1cccc(O)c1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C42H73N5O6S/c1-16-28(7)37(45(14)41(52)35(26(3)4)43-39(50)36(27(5)6)44(12)13)33(53-15)25-34(49)47-23-19-22-32(47)38(54-42(9,10)11)29(8)40(51)46(17-2)30-20-18-21-31(48)24-30/h18,20-21,24,26-29,32-33,35-38,48H,16-17,19,22-23,25H2,1-15H3,(H,43,50)
• InChIKey: JIPURSVNUROROH-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.14
LogP ≤ 5	6.28
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-3-hydroxyanilino)-2-methyl-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-3-hydroxyanilino)-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 22717776) is N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-3-hydroxyanilino)-2-methyl-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-3-hydroxyanilino)-2-methyl-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-3-hydroxyanilino)-2-methyl-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(SC(C)(C)C)C(C)C(=O)N(CC)c1cccc(O)c1)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-3-hydroxyanilino)-2-methyl-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 JIPURSVNUROROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H73N5O6S/c1-16-28(7)37(45(14)41(52)35(26(3)4)43-39(50)36(27(5)6)44(12)13)33(53-15)25-34(49)47-23-19-22-32(47)38(54-42(9,10)11)29(8)40(51)46(17-2)30-20-18-21-31(48)24-30/h18,20-21,24,26-29,32-33,35-38,48H,16-17,19,22-23,25H2,1-15H3,(H,43,50).

What are the key properties of N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-3-hydroxyanilino)-2-methyl-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-3-hydroxyanilino)-2-methyl-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 776.14 g/mol, XLogP of 6.28, 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-3-hydroxyanilino)-2-methyl-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 22717776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).