tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate

C35H49N3O7 — CID 18035270

About tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18035270) has the molecular formula C35H49N3O7 and a molecular weight of 623.79 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18035270
• Molecular Formula: C35H49N3O7
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.36
• IUPAC Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CC2C)cc1C
• InChI: InChI=1S/C35H49N3O7/c1-21-15-16-25(17-22(21)2)29(30(40)36-26(32(42)44-34(4,5)6)19-24-13-11-10-12-14-24)38(28-18-23(28)3)31(41)27(20-39)37-33(43)45-35(7,8)9/h10-17,23,26-29,39H,18-20H2,1-9H3,(H,36,40)(H,37,43)
• InChIKey: XXWHJQYKBGIMCA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate (CID 18035270) is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate is Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CC2C)cc1C.

What is the InChIKey of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is XXWHJQYKBGIMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O7/c1-21-15-16-25(17-22(21)2)29(30(40)36-26(32(42)44-34(4,5)6)19-24-13-11-10-12-14-24)38(28-18-23(28)3)31(41)27(20-39)37-33(43)45-35(7,8)9/h10-17,23,26-29,39H,18-20H2,1-9H3,(H,36,40)(H,37,43).

What are the key properties of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 623.79 g/mol, XLogP of 4.54, 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-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18035270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).