tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C37H54N4O7 — CID 18064595

About tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18064595) has the molecular formula C37H54N4O7 and a molecular weight of 666.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18064595
• Molecular Formula: C37H54N4O7
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.40
• IUPAC Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C
• InChI: InChI=1S/C37H54N4O7/c1-11-25(4)41(33(44)28(19-20-30(38)42)40-35(46)48-37(8,9)10)31(27-18-17-23(2)21-24(27)3)32(43)39-29(34(45)47-36(5,6)7)22-26-15-13-12-14-16-26/h12-18,21,25,28-29,31H,11,19-20,22H2,1-10H3,(H2,38,42)(H,39,43)(H,40,46)
• InChIKey: CRDNKMLDNCTBQM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	5.20
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]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18064595) is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is CRDNKMLDNCTBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O7/c1-11-25(4)41(33(44)28(19-20-30(38)42)40-35(46)48-37(8,9)10)31(27-18-17-23(2)21-24(27)3)32(43)39-29(34(45)47-36(5,6)7)22-26-15-13-12-14-16-26/h12-18,21,25,28-29,31H,11,19-20,22H2,1-10H3,(H2,38,42)(H,39,43)(H,40,46).

What are the key properties of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 666.86 g/mol, XLogP of 5.20, 14 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]-butan-2-ylamino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18064595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).