4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid

C51H59BrN4O13 — CID 123825929

About 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid

4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid (PubChem CID 123825929) has the molecular formula C51H59BrN4O13 and a molecular weight of 1015.95 g/mol. Its IUPAC name is 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
• PubChem CID: 123825929
• Molecular Formula: C51H59BrN4O13
• Molecular Weight: 1015.95 g/mol
• Exact Mass: 1014.33
• IUPAC Name: 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)C(CC(=O)CBr)NC(=O)C(Cc1ccccc1)NC(=O)OCc1cccc(CC(C)(C)OC(=O)C(CC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C51H59BrN4O13/c1-50(2,3)68-46(62)41(27-38(57)30-52)53-44(60)39(25-33-16-9-6-10-17-33)56-49(65)67-32-37-23-15-22-36(24-37)29-51(4,5)69-47(63)42(28-43(58)59)54-45(61)40(26-34-18-11-7-12-19-34)55-48(64)66-31-35-20-13-8-14-21-35/h6-24,39-42H,25-32H2,1-5H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,58,59)
• InChIKey: LBNKPCYYWAIMLV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 241.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.95
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?

The IUPAC name of 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid (CID 123825929) is 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid.

What is the SMILES notation for 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?

The canonical SMILES for 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid is CC(C)(C)OC(=O)C(CC(=O)CBr)NC(=O)C(Cc1ccccc1)NC(=O)OCc1cccc(CC(C)(C)OC(=O)C(CC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)c1.

What is the InChIKey of 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?

The InChIKey is LBNKPCYYWAIMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59BrN4O13/c1-50(2,3)68-46(62)41(27-38(57)30-52)53-44(60)39(25-33-16-9-6-10-17-33)56-49(65)67-32-37-23-15-22-36(24-37)29-51(4,5)69-47(63)42(28-43(58)59)54-45(61)40(26-34-18-11-7-12-19-34)55-48(64)66-31-35-20-13-8-14-21-35/h6-24,39-42H,25-32H2,1-5H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,58,59).

What are the key properties of 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?

4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid has a molecular weight of 1015.95 g/mol, XLogP of 6.07, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 123825929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).