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

IUPACtert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate
SMILESCOCCN1CCN(c2ccc(C[C@@H](C(=O)OC(C)(C)C)N3CCN(c4cc(Cl)ccc4N)C(=O)C3=O)cc2)C(=O)C1
InChIInChI=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
InChIKeyKWHZHJPWXDCENS-VWLOTQADSA-N
MW600.12 g/mol
LogP2.35
Rot. Bonds9

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 Nametert-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 CID165019016
Molecular FormulaC30H38ClN5O6
Molecular Weight600.12 g/mol
Exact Mass599.25
IUPAC Nametert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate
SMILESCOCCN1CCN(c2ccc(C[C@@H](C(=O)OC(C)(C)C)N3CCN(c4cc(Cl)ccc4N)C(=O)C3=O)cc2)C(=O)C1
InChIInChI=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
InChIKeyKWHZHJPWXDCENS-VWLOTQADSA-N
XLogP2.35
TPSA125.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.12
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).