4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid

C33H33Cl2N3O5 — CID 77108131

IUPAC4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid
SMILESCCCC(C(=O)NCCCC(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H33Cl2N3O5/c1-2-4-27(32(41)37-18-3-5-29(39)40)38-30(23-10-14-25(34)15-11-23)31(24-12-16-26(35)17-13-24)43-28(33(38)42)19-21-6-8-22(20-36)9-7-21/h6-17,27-28,30-31H,2-5,18-19H2,1H3,(H,37,41)(H,39,40)/t27?,28-,30+,31-/m0/s1
InChIKeyIOBJPQJJXSHZBT-IGNDMSKTSA-N
MW622.55 g/mol
LogP6.27
Rot. Bonds12

About 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid

4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid (PubChem CID 77108131) has the molecular formula C33H33Cl2N3O5 and a molecular weight of 622.55 g/mol. Its IUPAC name is 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid
PubChem CID77108131
Molecular FormulaC33H33Cl2N3O5
Molecular Weight622.55 g/mol
Exact Mass621.18
IUPAC Name4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid
SMILESCCCC(C(=O)NCCCC(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H33Cl2N3O5/c1-2-4-27(32(41)37-18-3-5-29(39)40)38-30(23-10-14-25(34)15-11-23)31(24-12-16-26(35)17-13-24)43-28(33(38)42)19-21-6-8-22(20-36)9-7-21/h6-17,27-28,30-31H,2-5,18-19H2,1H3,(H,37,41)(H,39,40)/t27?,28-,30+,31-/m0/s1
InChIKeyIOBJPQJJXSHZBT-IGNDMSKTSA-N
XLogP6.27
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.55
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid (CID 77108131) is 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid is CCCC(C(=O)NCCCC(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid?
The InChIKey is IOBJPQJJXSHZBT-IGNDMSKTSA-N. The full InChI is InChI=1S/C33H33Cl2N3O5/c1-2-4-27(32(41)37-18-3-5-29(39)40)38-30(23-10-14-25(34)15-11-23)31(24-12-16-26(35)17-13-24)43-28(33(38)42)19-21-6-8-22(20-36)9-7-21/h6-17,27-28,30-31H,2-5,18-19H2,1H3,(H,37,41)(H,39,40)/t27?,28-,30+,31-/m0/s1.
What are the key properties of 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid?
4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid has a molecular weight of 622.55 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 77108131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).