tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate

C40H57N3O6S — CID 18031460

About tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18031460) has the molecular formula C40H57N3O6S and a molecular weight of 707.98 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18031460
• Molecular Formula: C40H57N3O6S
• Molecular Weight: 707.98 g/mol
• Exact Mass: 707.40
• IUPAC Name: tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C40H57N3O6S/c1-12-30-20-16-17-21-31(30)34(35(44)41-33(37(46)48-39(5,6)7)26-29-18-14-13-15-19-29)43(28(4)23-22-27(2)3)36(45)32(24-25-50-11)42-38(47)49-40(8,9)10/h1,13-21,27-28,32-34H,22-26H2,2-11H3,(H,41,44)(H,42,47)
• InChIKey: CQQJSPPHGAHFEW-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.98
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18031460) is tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate is C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is CQQJSPPHGAHFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N3O6S/c1-12-30-20-16-17-21-31(30)34(35(44)41-33(37(46)48-39(5,6)7)26-29-18-14-13-15-19-29)43(28(4)23-22-27(2)3)36(45)32(24-25-50-11)42-38(47)49-40(8,9)10/h1,13-21,27-28,32-34H,22-26H2,2-11H3,(H,41,44)(H,42,47).

What are the key properties of tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 707.98 g/mol, XLogP of 7.08, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18031460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).