2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C47H76N6O7 — CID 123766607

About 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 123766607) has the molecular formula C47H76N6O7 and a molecular weight of 837.16 g/mol. Its IUPAC name is 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 123766607
• Molecular Formula: C47H76N6O7
• Molecular Weight: 837.16 g/mol
• Exact Mass: 836.58
• IUPAC Name: 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCc1ccc(N)cc1)C(C)C
• InChI: InChI=1S/C47H76N6O7/c1-13-31(6)42(52(10)47(58)40(29(2)3)50-46(57)41(30(4)5)51(9)27-25-34-21-23-36(48)24-22-34)38(59-11)28-39(54)53-26-17-20-37(53)44(60-12)32(7)45(56)49-33(8)43(55)35-18-15-14-16-19-35/h14-16,18-19,21-24,29-33,37-38,40-44,55H,13,17,20,25-28,48H2,1-12H3,(H,49,56)(H,50,57)
• InChIKey: LJICPKQOGZVMCZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 166.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.16
LogP ≤ 5	5.07
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 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 123766607) is 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

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

The canonical SMILES for 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCc1ccc(N)cc1)C(C)C.

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

The InChIKey is LJICPKQOGZVMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76N6O7/c1-13-31(6)42(52(10)47(58)40(29(2)3)50-46(57)41(30(4)5)51(9)27-25-34-21-23-36(48)24-22-34)38(59-11)28-39(54)53-26-17-20-37(53)44(60-12)32(7)45(56)49-33(8)43(55)35-18-15-14-16-19-35/h14-16,18-19,21-24,29-33,37-38,40-44,55H,13,17,20,25-28,48H2,1-12H3,(H,49,56)(H,50,57).

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

2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 837.16 g/mol, XLogP of 5.07, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 123766607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).