methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H49N7O7 — CID 158702030

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158702030) has the molecular formula C41H49N7O7 and a molecular weight of 751.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158702030
• Molecular Formula: C41H49N7O7
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](CO)C1=NC=C(c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C41H49N7O7/c1-24(2)35(46-40(52)54-5)38(50)45-33(23-49)31-20-30(21-42-31)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)32-22-43-37(44-32)34-8-7-19-48(34)39(51)36(25(3)4)47-41(53)55-6/h11-18,21-22,24-25,33-36,49H,7-8,19-20,23H2,1-6H3,(H,43,44)(H,45,50)(H,46,52)(H,47,53)/t33-,34-,35-,36-/m0/s1
• InChIKey: LLHYEBQGNDPCFW-ZYADHFCISA-N
• XLogP: 4.56
• TPSA: 187.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158702030) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](CO)C1=NC=C(c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LLHYEBQGNDPCFW-ZYADHFCISA-N. The full InChI is InChI=1S/C41H49N7O7/c1-24(2)35(46-40(52)54-5)38(50)45-33(23-49)31-20-30(21-42-31)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)32-22-43-37(44-32)34-8-7-19-48(34)39(51)36(25(3)4)47-41(53)55-6/h11-18,21-22,24-25,33-36,49H,7-8,19-20,23H2,1-6H3,(H,43,44)(H,45,50)(H,46,52)(H,47,53)/t33-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 751.88 g/mol, XLogP of 4.56, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(1R)-2-hydroxy-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158702030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).