[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C32H50BrN5O7 — CID 157441864

About [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 157441864) has the molecular formula C32H50BrN5O7 and a molecular weight of 696.68 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 157441864
• Molecular Formula: C32H50BrN5O7
• Molecular Weight: 696.68 g/mol
• Exact Mass: 695.29
• IUPAC Name: [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C32H50BrN5O7/c1-21(2)28(38-26(40)11-7-6-8-16-35-27(41)19-33)25(39)18-23(10-9-17-36-31(34)44)29(42)37-24-14-12-22(13-15-24)20-45-30(43)32(3,4)5/h12-15,21,23,28H,6-11,16-20H2,1-5H3,(H,35,41)(H,37,42)(H,38,40)(H3,34,36,44)/t23-,28+/m0/s1
• InChIKey: QVMVYOBKARJYLJ-NEKDWFFYSA-N
• XLogP: 3.95
• TPSA: 185.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.68
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 157441864) is [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is QVMVYOBKARJYLJ-NEKDWFFYSA-N. The full InChI is InChI=1S/C32H50BrN5O7/c1-21(2)28(38-26(40)11-7-6-8-16-35-27(41)19-33)25(39)18-23(10-9-17-36-31(34)44)29(42)37-24-14-12-22(13-15-24)20-45-30(43)32(3,4)5/h12-15,21,23,28H,6-11,16-20H2,1-5H3,(H,35,41)(H,37,42)(H,38,40)(H3,34,36,44)/t23-,28+/m0/s1.

What are the key properties of [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 696.68 g/mol, XLogP of 3.95, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157441864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).