methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate

C26H39N3O6 — CID 134825275

About methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate (PubChem CID 134825275) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate
• PubChem CID: 134825275
• Molecular Formula: C26H39N3O6
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.28
• IUPAC Name: methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate
• SMILES: CCC(C)=C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C26H39N3O6/c1-9-17(4)21(23(31)28-20(16(2)3)24(32)34-8)29-22(30)19(15-18-13-11-10-12-14-18)27-25(33)35-26(5,6)7/h10-14,16,19-20H,9,15H2,1-8H3,(H,27,33)(H,28,31)(H,29,30)/t19-,20-/m0/s1
• InChIKey: BSLMZWZZYKXVJT-PMACEKPBSA-N
• XLogP: 3.24
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate (CID 134825275) is methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate is CCC(C)=C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate?

The InChIKey is BSLMZWZZYKXVJT-PMACEKPBSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-9-17(4)21(23(31)28-20(16(2)3)24(32)34-8)29-22(30)19(15-18-13-11-10-12-14-18)27-25(33)35-26(5,6)7/h10-14,16,19-20H,9,15H2,1-8H3,(H,27,33)(H,28,31)(H,29,30)/t19-,20-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate?

methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate has a molecular weight of 489.61 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate is sourced from PubChem (CID 134825275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).