tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate

C30H38ClN5O6 — CID 165019016

About tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate

tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate (PubChem CID 165019016) has the molecular formula C30H38ClN5O6 and a molecular weight of 600.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate
• PubChem CID: 165019016
• Molecular Formula: C30H38ClN5O6
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.25
• IUPAC Name: tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate
• SMILES: COCCN1CCN(c2ccc(C[C@@H](C(=O)OC(C)(C)C)N3CCN(c4cc(Cl)ccc4N)C(=O)C3=O)cc2)C(=O)C1
• InChI: InChI=1S/C30H38ClN5O6/c1-30(2,3)42-29(40)25(36-14-13-35(27(38)28(36)39)24-18-21(31)7-10-23(24)32)17-20-5-8-22(9-6-20)34-12-11-33(15-16-41-4)19-26(34)37/h5-10,18,25H,11-17,19,32H2,1-4H3/t25-/m0/s1
• InChIKey: KWHZHJPWXDCENS-VWLOTQADSA-N
• XLogP: 2.35
• TPSA: 125.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate (CID 165019016) is tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate is COCCN1CCN(c2ccc(C[C@@H](C(=O)OC(C)(C)C)N3CCN(c4cc(Cl)ccc4N)C(=O)C3=O)cc2)C(=O)C1.

What is the InChIKey of tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate?

The InChIKey is KWHZHJPWXDCENS-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38ClN5O6/c1-30(2,3)42-29(40)25(36-14-13-35(27(38)28(36)39)24-18-21(31)7-10-23(24)32)17-20-5-8-22(9-6-20)34-12-11-33(15-16-41-4)19-26(34)37/h5-10,18,25H,11-17,19,32H2,1-4H3/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate?

tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate has a molecular weight of 600.12 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate is sourced from PubChem (CID 165019016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).