(1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid

C42H52N6O9 — CID 143826546

About (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid

(1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid (PubChem CID 143826546) has the molecular formula C42H52N6O9 and a molecular weight of 784.91 g/mol. Its IUPAC name is (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid
• PubChem CID: 143826546
• Molecular Formula: C42H52N6O9
• Molecular Weight: 784.91 g/mol
• Exact Mass: 784.38
• IUPAC Name: (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid
• SMILES: C=C1CC[C@](NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)[C@H](CNC(=O)/C=C/CN(C)C)NC(=O)OC(C)(C)C)(C(=O)O)C1
• InChI: InChI=1S/C42H52N6O9/c1-26-17-18-42(23-26,39(52)53)46-37(50)34-21-29(56-35-22-31(27-12-9-8-10-13-27)44-32-20-28(55-7)15-16-30(32)35)25-48(34)38(51)33(45-40(54)57-41(2,3)4)24-43-36(49)14-11-19-47(5)6/h8-16,20,22,29,33-34H,1,17-19,21,23-25H2,2-7H3,(H,43,49)(H,45,54)(H,46,50)(H,52,53)/b14-11+/t29-,33+,34+,42-/m1/s1
• InChIKey: HJKMJVMYHXENBM-QFPROQIGSA-N
• XLogP: 4.07
• TPSA: 188.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.91
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid (CID 143826546) is (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid is C=C1CC[C@](NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)[C@H](CNC(=O)/C=C/CN(C)C)NC(=O)OC(C)(C)C)(C(=O)O)C1.

What is the InChIKey of (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid?

The InChIKey is HJKMJVMYHXENBM-QFPROQIGSA-N. The full InChI is InChI=1S/C42H52N6O9/c1-26-17-18-42(23-26,39(52)53)46-37(50)34-21-29(56-35-22-31(27-12-9-8-10-13-27)44-32-20-28(55-7)15-16-30(32)35)25-48(34)38(51)33(45-40(54)57-41(2,3)4)24-43-36(49)14-11-19-47(5)6/h8-16,20,22,29,33-34H,1,17-19,21,23-25H2,2-7H3,(H,43,49)(H,45,54)(H,46,50)(H,52,53)/b14-11+/t29-,33+,34+,42-/m1/s1.

What are the key properties of (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid?

(1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid has a molecular weight of 784.91 g/mol, XLogP of 4.07, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S,4R)-1-[(2S)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclopentane-1-carboxylic acid is sourced from PubChem (CID 143826546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).