(3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C25H26FN3O5 — CID 90982359

IUPAC(3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)c1cccc2c1-c1ccccc1CN2)C(=O)CF
InChIInChI=1S/C25H26FN3O5/c26-13-21(30)19(12-22(31)32)28-24(33)20-10-3-4-11-29(20)25(34)17-8-5-9-18-23(17)16-7-2-1-6-15(16)14-27-18/h1-2,5-9,19-20,27H,3-4,10-14H2,(H,28,33)(H,31,32)/t19-,20-/m0/s1
InChIKeyBYRRAAQKPPUNPG-PMACEKPBSA-N
MW467.50 g/mol
LogP2.77
Rot. Bonds7

About (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

(3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 90982359) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID90982359
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name(3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)c1cccc2c1-c1ccccc1CN2)C(=O)CF
InChIInChI=1S/C25H26FN3O5/c26-13-21(30)19(12-22(31)32)28-24(33)20-10-3-4-11-29(20)25(34)17-8-5-9-18-23(17)16-7-2-1-6-15(16)14-27-18/h1-2,5-9,19-20,27H,3-4,10-14H2,(H,28,33)(H,31,32)/t19-,20-/m0/s1
InChIKeyBYRRAAQKPPUNPG-PMACEKPBSA-N
XLogP2.77
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 90982359) is (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)c1cccc2c1-c1ccccc1CN2)C(=O)CF.
What is the InChIKey of (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is BYRRAAQKPPUNPG-PMACEKPBSA-N. The full InChI is InChI=1S/C25H26FN3O5/c26-13-21(30)19(12-22(31)32)28-24(33)20-10-3-4-11-29(20)25(34)17-8-5-9-18-23(17)16-7-2-1-6-15(16)14-27-18/h1-2,5-9,19-20,27H,3-4,10-14H2,(H,28,33)(H,31,32)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
(3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 467.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-(5,6-dihydrophenanthridine-1-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 90982359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).