tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C33H46N4O7 — CID 18060740

About tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18060740) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18060740
• Molecular Formula: C33H46N4O7
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.34
• IUPAC Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H46N4O7/c1-21-13-12-16-23(19-21)27(37(8)29(40)24(17-18-26(34)38)36-31(42)44-33(5,6)7)28(39)35-25(30(41)43-32(2,3)4)20-22-14-10-9-11-15-22/h9-16,19,24-25,27H,17-18,20H2,1-8H3,(H2,34,38)(H,35,39)(H,36,42)
• InChIKey: GYPSWAYFLKOBGS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18060740) is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is GYPSWAYFLKOBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O7/c1-21-13-12-16-23(19-21)27(37(8)29(40)24(17-18-26(34)38)36-31(42)44-33(5,6)7)28(39)35-25(30(41)43-32(2,3)4)20-22-14-10-9-11-15-22/h9-16,19,24-25,27H,17-18,20H2,1-8H3,(H2,34,38)(H,35,39)(H,36,42).

What are the key properties of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 610.75 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18060740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).