tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate

C34H41N5O7 — CID 18050255

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18050255) has the molecular formula C34H41N5O7 and a molecular weight of 631.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18050255
• Molecular Formula: C34H41N5O7
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.30
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H41N5O7/c1-8-22-14-16-24(17-15-22)28(29(41)37-26(31(43)45-33(2,3)4)20-23-12-10-9-11-13-23)39(19-18-35)30(42)25(21-27(36)40)38-32(44)46-34(5,6)7/h1,9-17,25-26,28H,19-21H2,2-7H3,(H2,36,40)(H,37,41)(H,38,44)
• InChIKey: FHFBRIPBGUGBIL-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 180.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18050255) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is FHFBRIPBGUGBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O7/c1-8-22-14-16-24(17-15-22)28(29(41)37-26(31(43)45-33(2,3)4)20-23-12-10-9-11-13-23)39(19-18-35)30(42)25(21-27(36)40)38-32(44)46-34(5,6)7/h1,9-17,25-26,28H,19-21H2,2-7H3,(H2,36,40)(H,37,41)(H,38,44).

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

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 631.73 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18050255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).