(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid

C27H28FN3O4 — CID 67334874

IUPAC(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C27H28FN3O4/c1-27(2,16-18-8-11-21(28)12-9-18)31-26(35)23(14-15-24(32)33)30-25(34)20-10-13-22(29-17-20)19-6-4-3-5-7-19/h3-13,17,23H,14-16H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t23-/m0/s1
InChIKeyRRJBDQAYHOKGJS-QHCPKHFHSA-N
MW477.54 g/mol
LogP3.99
Rot. Bonds10

About (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid

(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 67334874) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid
PubChem CID67334874
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C27H28FN3O4/c1-27(2,16-18-8-11-21(28)12-9-18)31-26(35)23(14-15-24(32)33)30-25(34)20-10-13-22(29-17-20)19-6-4-3-5-7-19/h3-13,17,23H,14-16H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t23-/m0/s1
InChIKeyRRJBDQAYHOKGJS-QHCPKHFHSA-N
XLogP3.99
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid (CID 67334874) is (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid is CC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)nc1.
What is the InChIKey of (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid?
The InChIKey is RRJBDQAYHOKGJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-27(2,16-18-8-11-21(28)12-9-18)31-26(35)23(14-15-24(32)33)30-25(34)20-10-13-22(29-17-20)19-6-4-3-5-7-19/h3-13,17,23H,14-16H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t23-/m0/s1.
What are the key properties of (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid?
(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 477.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 67334874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).