tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate

C30H47N7O6 — CID 123313980

About tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 123313980) has the molecular formula C30H47N7O6 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate
• PubChem CID: 123313980
• Molecular Formula: C30H47N7O6
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.36
• IUPAC Name: tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate
• SMILES: CC(C)C(CNC(Cc1ccccc1)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NN)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H47N7O6/c1-19(2)24(35-27(40)42-29(3,4)5)16-32-22(14-20-12-10-9-11-13-20)25(38)34-23(26(39)36-31)15-21-17-37(18-33-21)28(41)43-30(6,7)8/h9-13,17-19,22-24,32H,14-16,31H2,1-8H3,(H,34,38)(H,35,40)(H,36,39)
• InChIKey: YPKUTNQNOYIFPU-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 178.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate (CID 123313980) is tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate is CC(C)C(CNC(Cc1ccccc1)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NN)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate?

The InChIKey is YPKUTNQNOYIFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O6/c1-19(2)24(35-27(40)42-29(3,4)5)16-32-22(14-20-12-10-9-11-13-20)25(38)34-23(26(39)36-31)15-21-17-37(18-33-21)28(41)43-30(6,7)8/h9-13,17-19,22-24,32H,14-16,31H2,1-8H3,(H,34,38)(H,35,40)(H,36,39).

What are the key properties of tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate?

tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 601.75 g/mol, XLogP of 2.43, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 123313980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).