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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide

C46H74N8O7 — CID 123361489

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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide

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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide (PubChem CID 123361489) has the molecular formula C46H74N8O7 and a molecular weight of 851.15 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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide.

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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide
• PubChem CID: 123361489
• Molecular Formula: C46H74N8O7
• Molecular Weight: 851.15 g/mol
• Exact Mass: 850.57
• 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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide
• 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(NC(=O)C(C(C)C)N(C)NC)C(C)C
• InChI: InChI=1S/C46H74N8O7/c1-13-30(6)41(52(9)46(59)39(28(2)3)51-45(58)40(29(4)5)53(10)48-8)37(60-11)27-38(55)54-25-17-20-36(54)42(61-12)31(7)43(56)50-35(26-32-18-15-14-16-19-32)44(57)49-34-23-21-33(47)22-24-34/h14-16,18-19,21-24,28-31,35-37,39-42,48H,13,17,20,25-27,47H2,1-12H3,(H,49,57)(H,50,56)(H,51,58)
• InChIKey: KPRAWMNKHAMIDS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 187.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	851.15
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide?

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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide (CID 123361489) 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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide.

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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide?

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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide 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(NC(=O)C(C(C)C)N(C)NC)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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide?

The InChIKey is KPRAWMNKHAMIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N8O7/c1-13-30(6)41(52(9)46(59)39(28(2)3)51-45(58)40(29(4)5)53(10)48-8)37(60-11)27-38(55)54-25-17-20-36(54)42(61-12)31(7)43(56)50-35(26-32-18-15-14-16-19-32)44(57)49-34-23-21-33(47)22-24-34/h14-16,18-19,21-24,28-31,35-37,39-42,48H,13,17,20,25-27,47H2,1-12H3,(H,49,57)(H,50,56)(H,51,58).

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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide?

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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide has a molecular weight of 851.15 g/mol, XLogP of 4.09, 23 rotatable bonds, 5 hydrogen bond donors, and 10 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]-N,3-dimethyl-2-[[3-methyl-2-[methyl(methylamino)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 123361489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).