methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H59N7O9 — CID 90739473

About methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90739473) has the molecular formula C41H59N7O9 and a molecular weight of 793.96 g/mol. Its IUPAC name is methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90739473
• Molecular Formula: C41H59N7O9
• Molecular Weight: 793.96 g/mol
• Exact Mass: 793.44
• IUPAC Name: methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)cc2)C(C)=O)cc1)N(CC)C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C41H59N7O9/c1-10-32(47(11-2)38(52)34(25(3)4)44-40(54)56-8)36(50)42-30-18-14-28(15-19-30)23-46(27(7)49)24-29-16-20-31(21-17-29)43-37(51)33-13-12-22-48(33)39(53)35(26(5)6)45-41(55)57-9/h14-21,25-26,32-35H,10-13,22-24H2,1-9H3,(H,42,50)(H,43,51)(H,44,54)(H,45,55)
• InChIKey: RSMJAMCSODOPHG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 195.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.96
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90739473) is methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)cc2)C(C)=O)cc1)N(CC)C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RSMJAMCSODOPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N7O9/c1-10-32(47(11-2)38(52)34(25(3)4)44-40(54)56-8)36(50)42-30-18-14-28(15-19-30)23-46(27(7)49)24-29-16-20-31(21-17-29)43-37(51)33-13-12-22-48(33)39(53)35(26(5)6)45-41(55)57-9/h14-21,25-26,32-35H,10-13,22-24H2,1-9H3,(H,42,50)(H,43,51)(H,44,54)(H,45,55).

What are the key properties of methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[[4-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 793.96 g/mol, XLogP of 4.49, 17 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-[[acetyl-[[4-[2-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butanoylamino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90739473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).