4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid

C25H27Cl2N3O4 — CID 54191176

IUPAC4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)C=CC(=O)O)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H27Cl2N3O4/c1-29(22(16-30-11-5-6-12-30)17-7-3-2-4-8-17)24(32)14-18-13-19(26)20(27)15-21(18)28-23(31)9-10-25(33)34/h2-4,7-10,13,15,22H,5-6,11-12,14,16H2,1H3,(H,28,31)(H,33,34)/t22-/m1/s1
InChIKeyPIPYVPXNBBEVDP-JOCHJYFZSA-N
MW504.41 g/mol
LogP4.41
Rot. Bonds9

About 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid

4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 54191176) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid
PubChem CID54191176
Molecular FormulaC25H27Cl2N3O4
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC Name4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)C=CC(=O)O)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H27Cl2N3O4/c1-29(22(16-30-11-5-6-12-30)17-7-3-2-4-8-17)24(32)14-18-13-19(26)20(27)15-21(18)28-23(31)9-10-25(33)34/h2-4,7-10,13,15,22H,5-6,11-12,14,16H2,1H3,(H,28,31)(H,33,34)/t22-/m1/s1
InChIKeyPIPYVPXNBBEVDP-JOCHJYFZSA-N
XLogP4.41
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid (CID 54191176) is 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid is CN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)C=CC(=O)O)[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is PIPYVPXNBBEVDP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c1-29(22(16-30-11-5-6-12-30)17-7-3-2-4-8-17)24(32)14-18-13-19(26)20(27)15-21(18)28-23(31)9-10-25(33)34/h2-4,7-10,13,15,22H,5-6,11-12,14,16H2,1H3,(H,28,31)(H,33,34)/t22-/m1/s1.
What are the key properties of 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid?
4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 504.41 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54191176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).