N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide

C47H77N7O6 — CID 91281785

About N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide

N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide (PubChem CID 91281785) has the molecular formula C47H77N7O6 and a molecular weight of 836.18 g/mol. Its IUPAC name is N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 91281785
• Molecular Formula: C47H77N7O6
• Molecular Weight: 836.18 g/mol
• Exact Mass: 835.59
• IUPAC Name: N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(N)cc1)OC)N(C)C(=O)C(NCC(C(C)C)N(C)CC)C(C)C
• InChI: InChI=1S/C47H77N7O6/c1-13-32(7)43(53(10)47(58)42(31(5)6)49-29-39(30(3)4)52(9)14-2)40(59-11)28-41(55)54-26-18-21-38(54)44(60-12)33(8)45(56)51-37(27-34-19-16-15-17-20-34)46(57)50-36-24-22-35(48)23-25-36/h15-17,19-20,22-25,30-33,37-40,42-44,49H,13-14,18,21,26-29,48H2,1-12H3,(H,50,57)(H,51,56)
• InChIKey: OTQKITXRLDXVCJ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 158.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.18
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
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-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide (CID 91281785) is N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(N)cc1)OC)N(C)C(=O)C(NCC(C(C)C)N(C)CC)C(C)C.

What is the InChIKey of N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide?

The InChIKey is OTQKITXRLDXVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77N7O6/c1-13-32(7)43(53(10)47(58)42(31(5)6)49-29-39(30(3)4)52(9)14-2)40(59-11)28-41(55)54-26-18-21-38(54)44(60-12)33(8)45(56)51-37(27-34-19-16-15-17-20-34)46(57)50-36-24-22-35(48)23-25-36/h15-17,19-20,22-25,30-33,37-40,42-44,49H,13-14,18,21,26-29,48H2,1-12H3,(H,50,57)(H,51,56).

What are the key properties of N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide?

N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide has a molecular weight of 836.18 g/mol, XLogP of 5.45, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[ethyl(methyl)amino]-3-methylbutyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 91281785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).