ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C35H47N3O7 — CID 118934741

About ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 118934741) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 118934741
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C35H47N3O7/c1-9-25-19-35(25,31(41)43-10-2)37-29(39)27-18-26(44-21-22-15-16-23-13-11-12-14-24(23)17-22)20-38(27)30(40)28(33(3,4)5)36-32(42)45-34(6,7)8/h9,11-17,25-28H,1,10,18-21H2,2-8H3,(H,36,42)(H,37,39)/t25?,26-,27+,28?,35?/m1/s1
• InChIKey: VHJYAVYOPKSSOP-POYIBVINSA-N
• XLogP: 4.89
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 118934741) is ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.

What is the InChIKey of ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is VHJYAVYOPKSSOP-POYIBVINSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-9-25-19-35(25,31(41)43-10-2)37-29(39)27-18-26(44-21-22-15-16-23-13-11-12-14-24(23)17-22)20-38(27)30(40)28(33(3,4)5)36-32(42)45-34(6,7)8/h9,11-17,25-28H,1,10,18-21H2,2-8H3,(H,36,42)(H,37,39)/t25?,26-,27+,28?,35?/m1/s1.

What are the key properties of ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 621.78 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 118934741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).