ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate

C30H41N3O6 — CID 10578350

About ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate

ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate (PubChem CID 10578350) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate
• PubChem CID: 10578350
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate
• SMILES: CCOC(=O)C(Cc1ccccc1)C(=O)N[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H41N3O6/c1-7-38-28(36)23(18-21-14-10-8-11-15-21)26(34)32-25(20(2)3)33-27(35)24(19-22-16-12-9-13-17-22)31-29(37)39-30(4,5)6/h8-17,20,23-25H,7,18-19H2,1-6H3,(H,31,37)(H,32,34)(H,33,35)/t23?,24-,25-/m0/s1
• InChIKey: UWSSXOPBCZEAGN-DJHGOXGWSA-N
• XLogP: 3.76
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate?

The IUPAC name of ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate (CID 10578350) is ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate.

What is the SMILES notation for ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate?

The canonical SMILES for ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)N[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate?

The InChIKey is UWSSXOPBCZEAGN-DJHGOXGWSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-7-38-28(36)23(18-21-14-10-8-11-15-21)26(34)32-25(20(2)3)33-27(35)24(19-22-16-12-9-13-17-22)31-29(37)39-30(4,5)6/h8-17,20,23-25H,7,18-19H2,1-6H3,(H,31,37)(H,32,34)(H,33,35)/t23?,24-,25-/m0/s1.

What are the key properties of ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate?

ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate has a molecular weight of 539.67 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-benzyl-3-[[(1S)-2-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propyl]amino]-3-oxopropanoate is sourced from PubChem (CID 10578350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).