(3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid

C37H36Cl2N2O5 — CID 170203499

IUPAC(3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid
SMILESCC(=O)C[C@H](O)CN1Cc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)CN(C[C@@H](O)CC(=O)O)C6)c4Cl)c3Cl)cc2C1
InChIInChI=1S/C37H36Cl2N2O5/c1-22(42)12-29(43)20-40-16-25-10-8-23(13-27(25)18-40)31-4-2-6-33(36(31)38)34-7-3-5-32(37(34)39)24-9-11-26-17-41(19-28(26)14-24)21-30(44)15-35(45)46/h2-11,13-14,29-30,43-44H,12,15-21H2,1H3,(H,45,46)/t29-,30-/m0/s1
InChIKeyZVUZEUSWIWRMKH-KYJUHHDHSA-N
MW659.61 g/mol
LogP6.80
Rot. Bonds11

About (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid

(3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid (PubChem CID 170203499) has the molecular formula C37H36Cl2N2O5 and a molecular weight of 659.61 g/mol. Its IUPAC name is (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid
PubChem CID170203499
Molecular FormulaC37H36Cl2N2O5
Molecular Weight659.61 g/mol
Exact Mass658.20
IUPAC Name(3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid
SMILESCC(=O)C[C@H](O)CN1Cc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)CN(C[C@@H](O)CC(=O)O)C6)c4Cl)c3Cl)cc2C1
InChIInChI=1S/C37H36Cl2N2O5/c1-22(42)12-29(43)20-40-16-25-10-8-23(13-27(25)18-40)31-4-2-6-33(36(31)38)34-7-3-5-32(37(34)39)24-9-11-26-17-41(19-28(26)14-24)21-30(44)15-35(45)46/h2-11,13-14,29-30,43-44H,12,15-21H2,1H3,(H,45,46)/t29-,30-/m0/s1
InChIKeyZVUZEUSWIWRMKH-KYJUHHDHSA-N
XLogP6.80
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.61
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid (CID 170203499) is (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid is CC(=O)C[C@H](O)CN1Cc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)CN(C[C@@H](O)CC(=O)O)C6)c4Cl)c3Cl)cc2C1.
What is the InChIKey of (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid?
The InChIKey is ZVUZEUSWIWRMKH-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H36Cl2N2O5/c1-22(42)12-29(43)20-40-16-25-10-8-23(13-27(25)18-40)31-4-2-6-33(36(31)38)34-7-3-5-32(37(34)39)24-9-11-26-17-41(19-28(26)14-24)21-30(44)15-35(45)46/h2-11,13-14,29-30,43-44H,12,15-21H2,1H3,(H,45,46)/t29-,30-/m0/s1.
What are the key properties of (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid?
(3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid has a molecular weight of 659.61 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 170203499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).