N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide

C41H70N6O7 — CID 166671349

About N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide

N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide (PubChem CID 166671349) has the molecular formula C41H70N6O7 and a molecular weight of 759.05 g/mol. Its IUPAC name is N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide
• PubChem CID: 166671349
• Molecular Formula: C41H70N6O7
• Molecular Weight: 759.05 g/mol
• Exact Mass: 758.53
• IUPAC Name: N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide
• SMILES: CCC1CC(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N2CCCC2C(OC)C(C)C(=O)NC(CO)Cc2ccc(N)cc2)OC)C(C)C)N1
• InChI: InChI=1S/C41H70N6O7/c1-11-25(5)37(46(8)41(52)35(24(3)4)45-40(51)36-26(6)20-30(12-2)43-36)33(53-9)22-34(49)47-19-13-14-32(47)38(54-10)27(7)39(50)44-31(23-48)21-28-15-17-29(42)18-16-28/h15-18,24-27,30-33,35-38,43,48H,11-14,19-23,42H2,1-10H3,(H,44,50)(H,45,51)
• InChIKey: DVOQKIIJVNMOES-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 175.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.05
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide (CID 166671349) is N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide is CCC1CC(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N2CCCC2C(OC)C(C)C(=O)NC(CO)Cc2ccc(N)cc2)OC)C(C)C)N1.

What is the InChIKey of N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide?

The InChIKey is DVOQKIIJVNMOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70N6O7/c1-11-25(5)37(46(8)41(52)35(24(3)4)45-40(51)36-26(6)20-30(12-2)43-36)33(53-9)22-34(49)47-19-13-14-32(47)38(54-10)27(7)39(50)44-31(23-48)21-28-15-17-29(42)18-16-28/h15-18,24-27,30-33,35-38,43,48H,11-14,19-23,42H2,1-10H3,(H,44,50)(H,45,51).

What are the key properties of N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide?

N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide has a molecular weight of 759.05 g/mol, XLogP of 3.13, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-[3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-5-ethyl-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166671349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).