trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C35H35ClF3N3O5 — CID 59319438

About trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 59319438) has the molecular formula C35H35ClF3N3O5 and a molecular weight of 670.13 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 59319438
• Molecular Formula: C35H35ClF3N3O5
• Molecular Weight: 670.13 g/mol
• Exact Mass: 669.22
• IUPAC Name: trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H35ClF3N3O5/c1-5-22-18-34(22,32(45)46)41-30(43)28-15-21-14-27(47-26-11-7-9-24(36)17-26)13-12-20(21)19-42(28)31(44)29(33(2,3)4)40-25-10-6-8-23(16-25)35(37,38)39/h5-14,16-17,22,28-29,40H,1,15,18-19H2,2-4H3,(H,41,43)(H,45,46)/t22-,28+,29-,34-/m1/s1
• InChIKey: UTDUBDQCJDGFOM-QUCOVNOUSA-N
• XLogP: 7.08
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.13
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 59319438) is trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1Cc2cc(Oc3cccc(Cl)c3)ccc2CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is UTDUBDQCJDGFOM-QUCOVNOUSA-N. The full InChI is InChI=1S/C35H35ClF3N3O5/c1-5-22-18-34(22,32(45)46)41-30(43)28-15-21-14-27(47-26-11-7-9-24(36)17-26)13-12-20(21)19-42(28)31(44)29(33(2,3)4)40-25-10-6-8-23(16-25)35(37,38)39/h5-14,16-17,22,28-29,40H,1,15,18-19H2,2-4H3,(H,41,43)(H,45,46)/t22-,28+,29-,34-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 670.13 g/mol, XLogP of 7.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59319438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).