N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C41H71N5O5S — CID 151875195

About N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 151875195) has the molecular formula C41H71N5O5S and a molecular weight of 746.12 g/mol. Its IUPAC name is N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 151875195
• Molecular Formula: C41H71N5O5S
• Molecular Weight: 746.12 g/mol
• Exact Mass: 745.52
• IUPAC Name: N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1CCCC(=O)NC(Cc1ccccc1)SC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
• InChI: InChI=1S/C41H71N5O5S/c1-13-29(6)38(45(11)40(50)37(28(4)5)44-39(49)36(42-10)27(2)3)32(51-12)26-35(48)46-24-18-22-31(46)21-17-23-33(47)43-34(52-41(7,8)9)25-30-19-15-14-16-20-30/h14-16,19-20,27-29,31-32,34,36-38,42H,13,17-18,21-26H2,1-12H3,(H,43,47)(H,44,49)
• InChIKey: SNNIQMADHASJJO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.12
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 151875195) is N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CCC(C)C(C(CC(=O)N1CCCC1CCCC(=O)NC(Cc1ccccc1)SC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C.

What is the InChIKey of N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is SNNIQMADHASJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71N5O5S/c1-13-29(6)38(45(11)40(50)37(28(4)5)44-39(49)36(42-10)27(2)3)32(51-12)26-35(48)46-24-18-22-31(46)21-17-23-33(47)43-34(52-41(7,8)9)25-30-19-15-14-16-20-30/h14-16,19-20,27-29,31-32,34,36-38,42H,13,17-18,21-26H2,1-12H3,(H,43,47)(H,44,49).

What are the key properties of N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 746.12 g/mol, XLogP of 6.03, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-[4-[(1-tert-butylsulfanyl-2-phenylethyl)amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 151875195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).