trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid

C34H45N5O6 — CID 143401514

About trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 143401514) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 143401514
• Molecular Formula: C34H45N5O6
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.34
• IUPAC Name: trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: COc1ccc2c(O[C@H]3CC[C@H](C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCN(C)CO)C3)cc(-n3nc(C)cc3C)nc2c1C
• InChI: InChI=1S/C34H45N5O6/c1-21-16-22(2)39(37-21)30-18-29(27-13-14-28(44-5)23(3)31(27)35-30)45-26-12-11-24(17-26)32(41)36-34(33(42)43)19-25(34)10-8-6-7-9-15-38(4)20-40/h8,10,13-14,16,18,24-26,40H,6-7,9,11-12,15,17,19-20H2,1-5H3,(H,36,41)(H,42,43)/b10-8-/t24-,25+,26-,34+/m0/s1
• InChIKey: GMSKJVCGJMGTNC-KCYKDQHZSA-N
• XLogP: 4.47
• TPSA: 139.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid (CID 143401514) is trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid is COc1ccc2c(O[C@H]3CC[C@H](C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCN(C)CO)C3)cc(-n3nc(C)cc3C)nc2c1C.

What is the InChIKey of trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is GMSKJVCGJMGTNC-KCYKDQHZSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-21-16-22(2)39(37-21)30-18-29(27-13-14-28(44-5)23(3)31(27)35-30)45-26-12-11-24(17-26)32(41)36-34(33(42)43)19-25(34)10-8-6-7-9-15-38(4)20-40/h8,10,13-14,16,18,24-26,40H,6-7,9,11-12,15,17,19-20H2,1-5H3,(H,36,41)(H,42,43)/b10-8-/t24-,25+,26-,34+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 619.76 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(1S,3S)-3-[2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-8-methylquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143401514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).