tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate

C35H47N3O6S — CID 18058535

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

tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18058535) has the molecular formula C35H47N3O6S and a molecular weight of 637.84 g/mol. Its IUPAC name is tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18058535
• Molecular Formula: C35H47N3O6S
• Molecular Weight: 637.84 g/mol
• Exact Mass: 637.32
• IUPAC Name: tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H47N3O6S/c1-9-11-21-38(31(40)28(23-45)37-33(42)44-35(6,7)8)29(26-20-16-15-19-25(26)10-2)30(39)36-27(32(41)43-34(3,4)5)22-24-17-13-12-14-18-24/h2,12-20,27-29,45H,9,11,21-23H2,1,3-8H3,(H,36,39)(H,37,42)
• InChIKey: LWWDORBHZWHCNV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.84
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18058535) is tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C.

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

The InChIKey is LWWDORBHZWHCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O6S/c1-9-11-21-38(31(40)28(23-45)37-33(42)44-35(6,7)8)29(26-20-16-15-19-25(26)10-2)30(39)36-27(32(41)43-34(3,4)5)22-24-17-13-12-14-18-24/h2,12-20,27-29,45H,9,11,21-23H2,1,3-8H3,(H,36,39)(H,37,42).

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

tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 637.84 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18058535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).