methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C26H36N2O5 — CID 118177981

About methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 118177981) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 118177981
• Molecular Formula: C26H36N2O5
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.26
• IUPAC Name: methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CCC(C)/C=C/C#Cc1ccc(C(=O)N[C@H](C(=O)OC)C(C)(C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H36N2O5/c1-9-18(2)12-10-11-13-19-14-16-20(17-15-19)22(29)27-21(23(30)32-8)26(6,7)28-24(31)33-25(3,4)5/h10,12,14-18,21H,9H2,1-8H3,(H,27,29)(H,28,31)/b12-10+/t18?,21-/m1/s1
• InChIKey: BPFIIXNQCDYWOL-UXKXINKYSA-N
• XLogP: 4.22
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 118177981) is methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCC(C)/C=C/C#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)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is BPFIIXNQCDYWOL-UXKXINKYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-9-18(2)12-10-11-13-19-14-16-20(17-15-19)22(29)27-21(23(30)32-8)26(6,7)28-24(31)33-25(3,4)5/h10,12,14-18,21H,9H2,1-8H3,(H,27,29)(H,28,31)/b12-10+/t18?,21-/m1/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 456.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 118177981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).