2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid

C25H26N2O5 — CID 118176824

IUPAC2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)[C@@H]2CCCC[C@@H]2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H26N2O5/c28-21(29)14-26-24(31)22-23(30)19-8-4-5-9-20(19)27(25(22)32)15-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-3,6-7,10-13,19-20,30H,4-5,8-9,14-15H2,(H,26,31)(H,28,29)/t19-,20+/m1/s1
InChIKeyFDTYREJYXHQUMQ-UXHICEINSA-N
MW434.49 g/mol
LogP3.27
Rot. Bonds6

About 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid

2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid (PubChem CID 118176824) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid
PubChem CID118176824
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)[C@@H]2CCCC[C@@H]2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H26N2O5/c28-21(29)14-26-24(31)22-23(30)19-8-4-5-9-20(19)27(25(22)32)15-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-3,6-7,10-13,19-20,30H,4-5,8-9,14-15H2,(H,26,31)(H,28,29)/t19-,20+/m1/s1
InChIKeyFDTYREJYXHQUMQ-UXHICEINSA-N
XLogP3.27
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid (CID 118176824) is 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)[C@@H]2CCCC[C@@H]2N(Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is FDTYREJYXHQUMQ-UXHICEINSA-N. The full InChI is InChI=1S/C25H26N2O5/c28-21(29)14-26-24(31)22-23(30)19-8-4-5-9-20(19)27(25(22)32)15-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-3,6-7,10-13,19-20,30H,4-5,8-9,14-15H2,(H,26,31)(H,28,29)/t19-,20+/m1/s1.
What are the key properties of 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid?
2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).