2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid

C34H40ClN5O6 — CID 175282088

IUPAC2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid
SMILESC=CCN(CC=C)c1ccc(Cl)cc1N1CCN(C(Cc2ccc(N3CCN(C4CCOCC4)CC3=O)cc2)C(=O)O)C(=O)C1=O
InChIInChI=1S/C34H40ClN5O6/c1-3-13-36(14-4-2)28-10-7-25(35)22-29(28)39-17-18-40(33(43)32(39)42)30(34(44)45)21-24-5-8-27(9-6-24)38-16-15-37(23-31(38)41)26-11-19-46-20-12-26/h3-10,22,26,30H,1-2,11-21,23H2,(H,44,45)
InChIKeyFNHOYMAVBBQNLN-UHFFFAOYSA-N
MW650.18 g/mol
LogP3.22
Rot. Bonds12

About 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid

2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid (PubChem CID 175282088) has the molecular formula C34H40ClN5O6 and a molecular weight of 650.18 g/mol. Its IUPAC name is 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid
PubChem CID175282088
Molecular FormulaC34H40ClN5O6
Molecular Weight650.18 g/mol
Exact Mass649.27
IUPAC Name2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid
SMILESC=CCN(CC=C)c1ccc(Cl)cc1N1CCN(C(Cc2ccc(N3CCN(C4CCOCC4)CC3=O)cc2)C(=O)O)C(=O)C1=O
InChIInChI=1S/C34H40ClN5O6/c1-3-13-36(14-4-2)28-10-7-25(35)22-29(28)39-17-18-40(33(43)32(39)42)30(34(44)45)21-24-5-8-27(9-6-24)38-16-15-37(23-31(38)41)26-11-19-46-20-12-26/h3-10,22,26,30H,1-2,11-21,23H2,(H,44,45)
InChIKeyFNHOYMAVBBQNLN-UHFFFAOYSA-N
XLogP3.22
TPSA113.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid (CID 175282088) is 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid is C=CCN(CC=C)c1ccc(Cl)cc1N1CCN(C(Cc2ccc(N3CCN(C4CCOCC4)CC3=O)cc2)C(=O)O)C(=O)C1=O.
What is the InChIKey of 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid?
The InChIKey is FNHOYMAVBBQNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O6/c1-3-13-36(14-4-2)28-10-7-25(35)22-29(28)39-17-18-40(33(43)32(39)42)30(34(44)45)21-24-5-8-27(9-6-24)38-16-15-37(23-31(38)41)26-11-19-46-20-12-26/h3-10,22,26,30H,1-2,11-21,23H2,(H,44,45).
What are the key properties of 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid?
2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid has a molecular weight of 650.18 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 175282088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).