[(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate

C27H43N3O6 — CID 11813153

About [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate

[(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate (PubChem CID 11813153) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate
• PubChem CID: 11813153
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate
• SMILES: CC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H43N3O6/c1-17(2)14-21(25(33)30-23(35-19(5)31)16-20-12-10-9-11-13-20)28-24(32)22(15-18(3)4)29-26(34)36-27(6,7)8/h9-13,17-18,21-23H,14-16H2,1-8H3,(H,28,32)(H,29,34)(H,30,33)/t21-,22-,23+/m0/s1
• InChIKey: BCIJGYNOIYMQLD-RJGXRXQPSA-N
• XLogP: 3.70
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate?

The IUPAC name of [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate (CID 11813153) is [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate.

What is the SMILES notation for [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate?

The canonical SMILES for [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate is CC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate?

The InChIKey is BCIJGYNOIYMQLD-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-17(2)14-21(25(33)30-23(35-19(5)31)16-20-12-10-9-11-13-20)28-24(32)22(15-18(3)4)29-26(34)36-27(6,7)8/h9-13,17-18,21-23H,14-16H2,1-8H3,(H,28,32)(H,29,34)(H,30,33)/t21-,22-,23+/m0/s1.

What are the key properties of [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate?

[(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate has a molecular weight of 505.66 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 11813153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).