methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C45H55N5O5 — CID 148721155

About methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 148721155) has the molecular formula C45H55N5O5 and a molecular weight of 745.97 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 148721155
• Molecular Formula: C45H55N5O5
• Molecular Weight: 745.97 g/mol
• Exact Mass: 745.42
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]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(-c3ccc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NN(C(C)=O)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C45H55N5O5/c1-26(2)37(23-41(52)55-6)45(54)49-19-7-8-40(49)38-21-35(24-46-38)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-22-39(47-25-36)42-33-17-18-34(20-33)43(42)44(53)48-50(27(3)4)28(5)51/h9-16,24-27,33-34,37,40,42-43H,7-8,17-23H2,1-6H3,(H,48,53)/t33-,34+,37-,40-,42-,43+/m0/s1
• InChIKey: NZCJVWGJJMNIQV-SWAPKOFTSA-N
• XLogP: 7.50
• TPSA: 120.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.97
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 148721155) is methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]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(-c3ccc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NN(C(C)=O)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is NZCJVWGJJMNIQV-SWAPKOFTSA-N. The full InChI is InChI=1S/C45H55N5O5/c1-26(2)37(23-41(52)55-6)45(54)49-19-7-8-40(49)38-21-35(24-46-38)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-22-39(47-25-36)42-33-17-18-34(20-33)43(42)44(53)48-50(27(3)4)28(5)51/h9-16,24-27,33-34,37,40,42-43H,7-8,17-23H2,1-6H3,(H,48,53)/t33-,34+,37-,40-,42-,43+/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 745.97 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[acetyl(propan-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 148721155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).