methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate

C45H49N7O5 — CID 147705447

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 147705447) has the molecular formula C45H49N7O5 and a molecular weight of 767.93 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 147705447
• Molecular Formula: C45H49N7O5
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.38
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)N[C@@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C=CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C45H49N7O5/c1-28(2)40(50-45(56)57-4)42(53)51-22-8-12-38(51)36-24-34(26-47-36)31-18-14-29(15-19-31)30-16-20-32(21-17-30)35-25-37(48-27-35)39-13-9-23-52(39)43(54)41(49-44(55)46-3)33-10-6-5-7-11-33/h5-8,10-12,14-21,26-28,38-41H,9,13,22-25H2,1-4H3,(H,50,56)(H2,46,49,55)/t38-,39-,40-,41+/m0/s1
• InChIKey: GTRJRHRQWUGZSF-SXXQQZPASA-N
• XLogP: 6.53
• TPSA: 144.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate (CID 147705447) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate is CNC(=O)N[C@@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C=CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is GTRJRHRQWUGZSF-SXXQQZPASA-N. The full InChI is InChI=1S/C45H49N7O5/c1-28(2)40(50-45(56)57-4)42(53)51-22-8-12-38(51)36-24-34(26-47-36)31-18-14-29(15-19-31)30-16-20-32(21-17-30)35-25-37(48-27-35)39-13-9-23-52(39)43(54)41(49-44(55)46-3)33-10-6-5-7-11-33/h5-8,10-12,14-21,26-28,38-41H,9,13,22-25H2,1-4H3,(H,50,56)(H2,46,49,55)/t38-,39-,40-,41+/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 767.93 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147705447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).