(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid

C32H34N4O6 — CID 18653545

IUPAC(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCNC(=O)C1c1ccccc1
InChIInChI=1S/C32H34N4O6/c1-19(2)16-26(31(40)35-15-13-33-28(37)27(35)20-8-4-3-5-9-20)34-25(32(41)42)12-14-36-29(38)23-17-21-10-6-7-11-22(21)18-24(23)30(36)39/h3-11,17-19,25-27,34H,12-16H2,1-2H3,(H,33,37)(H,41,42)/t25-,26+,27?/m1/s1
InChIKeyFVPFSBPZTBSLES-JZGSEIKYSA-N
MW570.65 g/mol
LogP2.98
Rot. Bonds10

About (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid (PubChem CID 18653545) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid
PubChem CID18653545
Molecular FormulaC32H34N4O6
Molecular Weight570.65 g/mol
Exact Mass570.25
IUPAC Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCNC(=O)C1c1ccccc1
InChIInChI=1S/C32H34N4O6/c1-19(2)16-26(31(40)35-15-13-33-28(37)27(35)20-8-4-3-5-9-20)34-25(32(41)42)12-14-36-29(38)23-17-21-10-6-7-11-22(21)18-24(23)30(36)39/h3-11,17-19,25-27,34H,12-16H2,1-2H3,(H,33,37)(H,41,42)/t25-,26+,27?/m1/s1
InChIKeyFVPFSBPZTBSLES-JZGSEIKYSA-N
XLogP2.98
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid (CID 18653545) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCNC(=O)C1c1ccccc1.
What is the InChIKey of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid?
The InChIKey is FVPFSBPZTBSLES-JZGSEIKYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-19(2)16-26(31(40)35-15-13-33-28(37)27(35)20-8-4-3-5-9-20)34-25(32(41)42)12-14-36-29(38)23-17-21-10-6-7-11-22(21)18-24(23)30(36)39/h3-11,17-19,25-27,34H,12-16H2,1-2H3,(H,33,37)(H,41,42)/t25-,26+,27?/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid?
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid has a molecular weight of 570.65 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 18653545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).