methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate

C41H49N7O5 — CID 144903734

About methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate

methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate (PubChem CID 144903734) has the molecular formula C41H49N7O5 and a molecular weight of 719.89 g/mol. Its IUPAC name is methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate.

Molecular Properties

• Compound Name: methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate
• PubChem CID: 144903734
• Molecular Formula: C41H49N7O5
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.38
• IUPAC Name: methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate
• SMILES: COC(=O)/N=C(/C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4[nH]c(C5CCCN5C(=O)[C@@H](N)C(C)C)c5c4COC5)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H49N7O5/c1-23(2)34(42)39(49)47-18-6-8-32(47)37-30-22-53-21-29(30)36(45-37)28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-20-43-38(44-31)33-9-7-19-48(33)40(50)35(24(3)4)46-41(51)52-5/h10-17,20,23-24,32-34,45H,6-9,18-19,21-22,42H2,1-5H3,(H,43,44)/b46-35+/t32?,33-,34-/m0/s1
• InChIKey: UUGFHBLXWQKHGN-LZPGXGFJSA-N
• XLogP: 6.94
• TPSA: 159.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate?

The IUPAC name of methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate (CID 144903734) is methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate.

What is the SMILES notation for methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate?

The canonical SMILES for methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate is COC(=O)/N=C(/C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4[nH]c(C5CCCN5C(=O)[C@@H](N)C(C)C)c5c4COC5)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate?

The InChIKey is UUGFHBLXWQKHGN-LZPGXGFJSA-N. The full InChI is InChI=1S/C41H49N7O5/c1-23(2)34(42)39(49)47-18-6-8-32(47)37-30-22-53-21-29(30)36(45-37)28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-20-43-38(44-31)33-9-7-19-48(33)40(50)35(24(3)4)46-41(51)52-5/h10-17,20,23-24,32-34,45H,6-9,18-19,21-22,42H2,1-5H3,(H,43,44)/b46-35+/t32?,33-,34-/m0/s1.

What are the key properties of methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate?

methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate has a molecular weight of 719.89 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (NE)-N-[1-[(2S)-2-[5-[4-[4-[6-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-furo[3,4-c]pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate is sourced from PubChem (CID 144903734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).