cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C38H53N5O8 — CID 123311992

About cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 123311992) has the molecular formula C38H53N5O8 and a molecular weight of 707.87 g/mol. Its IUPAC name is cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 123311992
• Molecular Formula: C38H53N5O8
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.39
• IUPAC Name: cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C1CCCC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(C)=O)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C33H43N5O8.C5H10/c1-10-19-15-33(19,30(42)45-9)37-28(40)23-13-20(16-38(23)29(41)27(32(4,5)6)36-31(43)34-7)46-25-14-22(18(3)39)35-26-17(2)24(44-8)12-11-21(25)26;1-2-4-5-3-1/h10-12,14,19-20,23,27H,1,13,15-16H2,2-9H3,(H,37,40)(H2,34,36,43);1-5H2/t19-,20-,23+,27-,33-;/m1./s1
• InChIKey: COWZMYZLUARSKR-FUAVAMOQSA-N
• XLogP: 4.63
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 123311992) is cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C1CCCC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(C)=O)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC)C(C)(C)C)C(=O)OC.

What is the InChIKey of cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is COWZMYZLUARSKR-FUAVAMOQSA-N. The full InChI is InChI=1S/C33H43N5O8.C5H10/c1-10-19-15-33(19,30(42)45-9)37-28(40)23-13-20(16-38(23)29(41)27(32(4,5)6)36-31(43)34-7)46-25-14-22(18(3)39)35-26-17(2)24(44-8)12-11-21(25)26;1-2-4-5-3-1/h10-12,14,19-20,23,27H,1,13,15-16H2,2-9H3,(H,37,40)(H2,34,36,43);1-5H2/t19-,20-,23+,27-,33-;/m1./s1.

What are the key properties of cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 707.87 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 123311992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).