methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C46H54N6O7 — CID 149032060

About methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 149032060) has the molecular formula C46H54N6O7 and a molecular weight of 802.97 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 149032060
• Molecular Formula: C46H54N6O7
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.41
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C#Cc3ccc(C4=CN=C([C@@H]5CN(C(C)=O)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C46H54N6O7/c1-28(2)37(23-42(54)58-6)44(55)51-20-8-9-40(51)38-21-35(24-47-38)33-16-12-31(13-17-33)10-11-32-14-18-34(19-15-32)36-22-39(48-25-36)41-26-50(30(5)53)27-52(41)45(56)43(29(3)4)49-46(57)59-7/h12-19,24-25,28-29,37,40-41,43H,8-9,20-23,26-27H2,1-7H3,(H,49,57)/t37-,40-,41-,43-/m0/s1
• InChIKey: QFUVDXDBOPRRGC-XQTBMOHYSA-N
• XLogP: 5.68
• TPSA: 150.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
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 (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 149032060) is methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C#Cc3ccc(C4=CN=C([C@@H]5CN(C(C)=O)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is QFUVDXDBOPRRGC-XQTBMOHYSA-N. The full InChI is InChI=1S/C46H54N6O7/c1-28(2)37(23-42(54)58-6)44(55)51-20-8-9-40(51)38-21-35(24-47-38)33-16-12-31(13-17-33)10-11-32-14-18-34(19-15-32)36-22-39(48-25-36)41-26-50(30(5)53)27-52(41)45(56)43(29(3)4)49-46(57)59-7/h12-19,24-25,28-29,37,40-41,43H,8-9,20-23,26-27H2,1-7H3,(H,49,57)/t37-,40-,41-,43-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 802.97 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(4S)-1-acetyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 149032060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).