trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C38H43ClN6O8 — CID 25169025

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 25169025) has the molecular formula C38H43ClN6O8 and a molecular weight of 747.25 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 25169025
• Molecular Formula: C38H43ClN6O8
• Molecular Weight: 747.25 g/mol
• Exact Mass: 746.28
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cnccn3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H43ClN6O8/c1-6-21-16-38(21,35(48)49)44-33(46)27-14-23(18-45(27)34(47)32(37(2,3)4)43-36(50)53-22-12-19-11-20(19)13-22)52-29-15-25(26-17-40-9-10-41-26)42-31-24(29)7-8-28(51-5)30(31)39/h6-10,15,17,19-23,27,32H,1,11-14,16,18H2,2-5H3,(H,43,50)(H,44,46)(H,48,49)/t19-,20+,21-,22?,23-,27+,32-,38-/m1/s1
• InChIKey: NKJOHXRDCDAOPY-PXLWTEMISA-N
• XLogP: 4.79
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.25
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 25169025) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cnccn3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is NKJOHXRDCDAOPY-PXLWTEMISA-N. The full InChI is InChI=1S/C38H43ClN6O8/c1-6-21-16-38(21,35(48)49)44-33(46)27-14-23(18-45(27)34(47)32(37(2,3)4)43-36(50)53-22-12-19-11-20(19)13-22)52-29-15-25(26-17-40-9-10-41-26)42-31-24(29)7-8-28(51-5)30(31)39/h6-10,15,17,19-23,27,32H,1,11-14,16,18H2,2-5H3,(H,43,50)(H,44,46)(H,48,49)/t19-,20+,21-,22?,23-,27+,32-,38-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 747.25 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(8-chloro-7-methoxy-2-pyrazin-2-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25169025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).