methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H59N7O7 — CID 91215986

About methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91215986) has the molecular formula C45H59N7O7 and a molecular weight of 810.01 g/mol. Its IUPAC name is methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91215986
• Molecular Formula: C45H59N7O7
• Molecular Weight: 810.01 g/mol
• Exact Mass: 809.45
• IUPAC Name: methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCNC(C)C(=O)N1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCCN4C(=O)C(NC(=O)OC)C(C)C)cc3)N2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C45H59N7O7/c1-28(2)40(49-45(57)59-6)44(56)51-26-8-10-39(51)42(54)48-34-19-15-32(16-20-34)37-24-23-36(52(37)35-21-11-29(3)12-22-35)31-13-17-33(18-14-31)47-41(53)38-9-7-25-50(38)43(55)30(4)46-27-58-5/h11-22,28,30,36-40,46H,7-10,23-27H2,1-6H3,(H,47,53)(H,48,54)(H,49,57)
• InChIKey: XBAMZLXZOGVULZ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 161.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.01
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91215986) is methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCNC(C)C(=O)N1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCCN4C(=O)C(NC(=O)OC)C(C)C)cc3)N2c2ccc(C)cc2)cc1.

What is the InChIKey of methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XBAMZLXZOGVULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N7O7/c1-28(2)40(49-45(57)59-6)44(56)51-26-8-10-39(51)42(54)48-34-19-15-32(16-20-34)37-24-23-36(52(37)35-21-11-29(3)12-22-35)31-13-17-33(18-14-31)47-41(53)38-9-7-25-50(38)43(55)30(4)46-27-58-5/h11-22,28,30,36-40,46H,7-10,23-27H2,1-6H3,(H,47,53)(H,48,54)(H,49,57).

What are the key properties of methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 810.01 g/mol, XLogP of 5.90, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[[4-[5-[4-[[1-[2-(methoxymethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91215986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).