tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate

C31H42N4O7 — CID 18049295

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18049295) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
• PubChem CID: 18049295
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
• SMILES: CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C31H42N4O7/c1-30(2,3)41-28(39)23(18-20-14-10-8-11-15-20)33-26(37)25(21-16-12-9-13-17-21)35(7)27(38)22(19-24(32)36)34-29(40)42-31(4,5)6/h8-17,22-23,25H,18-19H2,1-7H3,(H2,32,36)(H,33,37)(H,34,40)
• InChIKey: SGYWPNIEVXQJDG-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18049295) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate is CN(C(=O)C(CC(N)=O)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-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?

The InChIKey is SGYWPNIEVXQJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-30(2,3)41-28(39)23(18-20-14-10-8-11-15-20)33-26(37)25(21-16-12-9-13-17-21)35(7)27(38)22(19-24(32)36)34-29(40)42-31(4,5)6/h8-17,22-23,25H,18-19H2,1-7H3,(H2,32,36)(H,33,37)(H,34,40).

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

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 582.70 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18049295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).