1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate

C26H39N3O8 — CID 163263409

About 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate

1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 163263409) has the molecular formula C26H39N3O8 and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
• PubChem CID: 163263409
• Molecular Formula: C26H39N3O8
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.28
• IUPAC Name: 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
• SMILES: [2H]N(C(=O)CNC(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C26H39N3O8/c1-7-35-21(31)14-13-19(24(33)36-16-18-11-9-8-10-12-18)28-23(32)22(17(2)3)29-20(30)15-27-25(34)37-26(4,5)6/h8-12,17,19,22H,7,13-16H2,1-6H3,(H,27,34)(H,28,32)(H,29,30)/t19-,22-/m0/s1/i/hD
• InChIKey: FOOCSPPZOUPLBU-YHOAJXLISA-N
• XLogP: 2.22
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The IUPAC name of 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 163263409) is 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.

What is the SMILES notation for 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The canonical SMILES for 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is [2H]N(C(=O)CNC(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The InChIKey is FOOCSPPZOUPLBU-YHOAJXLISA-N. The full InChI is InChI=1S/C26H39N3O8/c1-7-35-21(31)14-13-19(24(33)36-16-18-11-9-8-10-12-18)28-23(32)22(17(2)3)29-20(30)15-27-25(34)37-26(4,5)6/h8-12,17,19,22H,7,13-16H2,1-6H3,(H,27,34)(H,28,32)(H,29,30)/t19-,22-/m0/s1/i/hD.

What are the key properties of 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 522.62 g/mol, XLogP of 2.22, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 163263409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).