methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C27H32N2O5 — CID 118180350

About methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 118180350) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 118180350
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: C=C[C@@H]1C[C@H]1C#CC#Cc1ccc(C(=O)N[C@H](C(=O)OC)C(C)(C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H32N2O5/c1-8-19-17-21(19)12-10-9-11-18-13-15-20(16-14-18)23(30)28-22(24(31)33-7)27(5,6)29-25(32)34-26(2,3)4/h8,13-16,19,21-22H,1,17H2,2-7H3,(H,28,30)(H,29,32)/t19-,21-,22-/m1/s1
• InChIKey: SSFVBAQUNAHGQA-CEMLEFRQSA-N
• XLogP: 3.44
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 118180350) is methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C=C[C@@H]1C[C@H]1C#CC#Cc1ccc(C(=O)N[C@H](C(=O)OC)C(C)(C)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is SSFVBAQUNAHGQA-CEMLEFRQSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-8-19-17-21(19)12-10-9-11-18-13-15-20(16-14-18)23(30)28-22(24(31)33-7)27(5,6)29-25(32)34-26(2,3)4/h8,13-16,19,21-22H,1,17H2,2-7H3,(H,28,30)(H,29,32)/t19-,21-,22-/m1/s1.

What are the key properties of methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 464.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 118180350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).