methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate

C31H43N5O5 — CID 145422558

About methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate (PubChem CID 145422558) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate
• PubChem CID: 145422558
• Molecular Formula: C31H43N5O5
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.33
• IUPAC Name: methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](N/C(=C\NN)C(C)(C)O)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C31H43N5O5/c1-31(2,40)27(18-33-32)34-24-17-26(30(39)41-3)36(19-24)29(38)25(15-20-9-5-4-6-10-20)35-28(37)23-14-13-21-11-7-8-12-22(21)16-23/h7-8,11-14,16,18,20,24-26,33-34,40H,4-6,9-10,15,17,19,32H2,1-3H3,(H,35,37)/b27-18-/t24-,25+,26-/m0/s1
• InChIKey: JMKYIHCTMOAXLV-VBQYLCDESA-N
• XLogP: 2.72
• TPSA: 146.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate (CID 145422558) is methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N/C(=C\NN)C(C)(C)O)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1.

What is the InChIKey of methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate?

The InChIKey is JMKYIHCTMOAXLV-VBQYLCDESA-N. The full InChI is InChI=1S/C31H43N5O5/c1-31(2,40)27(18-33-32)34-24-17-26(30(39)41-3)36(19-24)29(38)25(15-20-9-5-4-6-10-20)35-28(37)23-14-13-21-11-7-8-12-22(21)16-23/h7-8,11-14,16,18,20,24-26,33-34,40H,4-6,9-10,15,17,19,32H2,1-3H3,(H,35,37)/b27-18-/t24-,25+,26-/m0/s1.

What are the key properties of methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate?

methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 2.72, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 145422558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).