trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C34H37N5O7 — CID 143084892

About trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 143084892) has the molecular formula C34H37N5O7 and a molecular weight of 627.70 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 143084892
• Molecular Formula: C34H37N5O7
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.27
• IUPAC Name: trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)N[C@H](C(=O)N=C)C(C)C)C(=O)O
• InChI: InChI=1S/C34H37N5O7/c1-6-21-17-34(21,32(42)43)38-30(40)27-15-23(18-39(27)33(44)37-29(19(2)3)31(41)35-4)46-28-16-25(20-10-8-7-9-11-20)36-26-14-22(45-5)12-13-24(26)28/h6-14,16,19,21,23,27,29H,1,4,15,17-18H2,2-3,5H3,(H,37,44)(H,38,40)(H,42,43)/t21-,23-,27+,29+,34-/m1/s1
• InChIKey: IVKIMZBVBPOLHC-UXUWFJDSSA-N
• XLogP: 3.84
• TPSA: 159.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 143084892) is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)N[C@H](C(=O)N=C)C(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is IVKIMZBVBPOLHC-UXUWFJDSSA-N. The full InChI is InChI=1S/C34H37N5O7/c1-6-21-17-34(21,32(42)43)38-30(40)27-15-23(18-39(27)33(44)37-29(19(2)3)31(41)35-4)46-28-16-25(20-10-8-7-9-11-20)36-26-14-22(45-5)12-13-24(26)28/h6-14,16,19,21,23,27,29H,1,4,15,17-18H2,2-3,5H3,(H,37,44)(H,38,40)(H,42,43)/t21-,23-,27+,29+,34-/m1/s1.

What are the key properties of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 627.70 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143084892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).