cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C31H39N3O7 — CID 59974154

About cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 59974154) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 59974154
• Molecular Formula: C31H39N3O7
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.28
• IUPAC Name: cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C31H39N3O7/c1-7-20-16-31(20,28(37)38)33-26(35)23-15-21(40-24-14-10-12-19-11-8-9-13-22(19)24)17-34(23)27(36)25(18(2)3)32-29(39)41-30(4,5)6/h7-14,18,20-21,23,25H,1,15-17H2,2-6H3,(H,32,39)(H,33,35)(H,37,38)/t20-,21+,23-,25-,31+/m0/s1
• InChIKey: CGPSYYHITUGIMJ-BOKNYDEDSA-N
• XLogP: 3.88
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 59974154) is cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.

What is the InChIKey of cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is CGPSYYHITUGIMJ-BOKNYDEDSA-N. The full InChI is InChI=1S/C31H39N3O7/c1-7-20-16-31(20,28(37)38)33-26(35)23-15-21(40-24-14-10-12-19-11-8-9-13-22(19)24)17-34(23)27(36)25(18(2)3)32-29(39)41-30(4,5)6/h7-14,18,20-21,23,25H,1,15-17H2,2-6H3,(H,32,39)(H,33,35)(H,37,38)/t20-,21+,23-,25-,31+/m0/s1.

What are the key properties of cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 565.67 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59974154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).