2-[[2-[(4-aminophenyl)methyl-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

C46H74N6O7 — CID 123324267

About 2-[[2-[(4-aminophenyl)methyl-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-[(4-aminophenyl)methyl-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 123324267) has the molecular formula C46H74N6O7 and a molecular weight of 823.13 g/mol. Its IUPAC name is 2-[[2-[(4-aminophenyl)methyl-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-[(4-aminophenyl)methyl-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: 123324267
• Molecular Formula: C46H74N6O7
• Molecular Weight: 823.13 g/mol
• Exact Mass: 822.56
• IUPAC Name: 2-[[2-[(4-aminophenyl)methyl-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)Cc1ccc(N)cc1)C(C)C
• InChI: InChI=1S/C46H74N6O7/c1-13-30(6)41(51(10)46(57)39(28(2)3)49-45(56)40(29(4)5)50(9)27-33-21-23-35(47)24-22-33)37(58-11)26-38(53)52-25-17-20-36(52)43(59-12)31(7)44(55)48-32(8)42(54)34-18-15-14-16-19-34/h14-16,18-19,21-24,28-32,36-37,39-43,54H,13,17,20,25-27,47H2,1-12H3,(H,48,55)(H,49,56)
• InChIKey: AFISOXZFNSPYMT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 166.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.13
LogP ≤ 5	5.02
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-[(4-aminophenyl)methyl-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-[(4-aminophenyl)methyl-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 123324267) is 2-[[2-[(4-aminophenyl)methyl-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-[(4-aminophenyl)methyl-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-[(4-aminophenyl)methyl-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)Cc1ccc(N)cc1)C(C)C.

What is the InChIKey of 2-[[2-[(4-aminophenyl)methyl-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 AFISOXZFNSPYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N6O7/c1-13-30(6)41(51(10)46(57)39(28(2)3)49-45(56)40(29(4)5)50(9)27-33-21-23-35(47)24-22-33)37(58-11)26-38(53)52-25-17-20-36(52)43(59-12)31(7)44(55)48-32(8)42(54)34-18-15-14-16-19-34/h14-16,18-19,21-24,28-32,36-37,39-43,54H,13,17,20,25-27,47H2,1-12H3,(H,48,55)(H,49,56).

What are the key properties of 2-[[2-[(4-aminophenyl)methyl-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-[(4-aminophenyl)methyl-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 823.13 g/mol, XLogP of 5.02, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-aminophenyl)methyl-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 123324267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).