tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate

C31H39N3O6S — CID 18055565

About tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18055565) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
• PubChem CID: 18055565
• Molecular Formula: C31H39N3O6S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
• SMILES: C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C31H39N3O6S/c1-8-34(27(36)24(20-41)33-29(38)40-31(5,6)7)25(22-17-13-10-14-18-22)26(35)32-23(28(37)39-30(2,3)4)19-21-15-11-9-12-16-21/h1,9-18,23-25,41H,19-20H2,2-7H3,(H,32,35)(H,33,38)
• InChIKey: GTKYVEXGLYDNIM-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18055565) is tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate is C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The InChIKey is GTKYVEXGLYDNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-8-34(27(36)24(20-41)33-29(38)40-31(5,6)7)25(22-17-13-10-14-18-22)26(35)32-23(28(37)39-30(2,3)4)19-21-15-11-9-12-16-21/h1,9-18,23-25,41H,19-20H2,2-7H3,(H,32,35)(H,33,38).

What are the key properties of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 581.74 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18055565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).