(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride

C35H22Cl2N2O7 — CID 102463375

IUPAC(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride
SMILESO=C(c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)Cl)C2=O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)Cl)C2=O
InChIInChI=1S/C35H22Cl2N2O7/c36-30(41)27(15-19-7-3-1-4-8-19)38-32(43)23-13-11-21(17-25(23)34(38)45)29(40)22-12-14-24-26(18-22)35(46)39(33(24)44)28(31(37)42)16-20-9-5-2-6-10-20/h1-14,17-18,27-28H,15-16H2/t27-,28-/m0/s1
InChIKeyFSPFKLJSPRRVOO-NSOVKSMOSA-N
MW653.47 g/mol
LogP4.86
Rot. Bonds10

About (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride

(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride (PubChem CID 102463375) has the molecular formula C35H22Cl2N2O7 and a molecular weight of 653.47 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride
PubChem CID102463375
Molecular FormulaC35H22Cl2N2O7
Molecular Weight653.47 g/mol
Exact Mass652.08
IUPAC Name(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride
SMILESO=C(c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)Cl)C2=O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)Cl)C2=O
InChIInChI=1S/C35H22Cl2N2O7/c36-30(41)27(15-19-7-3-1-4-8-19)38-32(43)23-13-11-21(17-25(23)34(38)45)29(40)22-12-14-24-26(18-22)35(46)39(33(24)44)28(31(37)42)16-20-9-5-2-6-10-20/h1-14,17-18,27-28H,15-16H2/t27-,28-/m0/s1
InChIKeyFSPFKLJSPRRVOO-NSOVKSMOSA-N
XLogP4.86
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride?
The IUPAC name of (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride (CID 102463375) is (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride.
What is the SMILES notation for (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride?
The canonical SMILES for (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride is O=C(c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)Cl)C2=O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)Cl)C2=O.
What is the InChIKey of (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride?
The InChIKey is FSPFKLJSPRRVOO-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H22Cl2N2O7/c36-30(41)27(15-19-7-3-1-4-8-19)38-32(43)23-13-11-21(17-25(23)34(38)45)29(40)22-12-14-24-26(18-22)35(46)39(33(24)44)28(31(37)42)16-20-9-5-2-6-10-20/h1-14,17-18,27-28H,15-16H2/t27-,28-/m0/s1.
What are the key properties of (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride?
(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride has a molecular weight of 653.47 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride is sourced from PubChem (CID 102463375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).