3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid

C25H28N2O6 — CID 58665785

IUPAC3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid
SMILESCCC(=O)C(CC(=O)O)NC(=O)[C@@H](OC(=O)N1Cc2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C25H28N2O6/c1-4-21(28)19(13-22(29)30)26-24(31)23(15(2)3)33-25(32)27-14-16-9-5-6-10-17(16)18-11-7-8-12-20(18)27/h5-12,15,19,23H,4,13-14H2,1-3H3,(H,26,31)(H,29,30)/t19?,23-/m0/s1
InChIKeyAXROHQQHTWCQIB-BVHINDKJSA-N
MW452.51 g/mol
LogP3.77
Rot. Bonds8

About 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid

3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid (PubChem CID 58665785) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid
PubChem CID58665785
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid
SMILESCCC(=O)C(CC(=O)O)NC(=O)[C@@H](OC(=O)N1Cc2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C25H28N2O6/c1-4-21(28)19(13-22(29)30)26-24(31)23(15(2)3)33-25(32)27-14-16-9-5-6-10-17(16)18-11-7-8-12-20(18)27/h5-12,15,19,23H,4,13-14H2,1-3H3,(H,26,31)(H,29,30)/t19?,23-/m0/s1
InChIKeyAXROHQQHTWCQIB-BVHINDKJSA-N
XLogP3.77
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 58665782
5-fluoro-4-oxo-3-[[2-(6H-phenanthridine-5-carbonyloxy)acetyl]amino]pentanoic acid
CID 142088469
3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 20620047
6H-phenanthridine-5-carbonyl chloride
CID 86183224
5-fluoro-3-[2-(10-methylphenazine-5-carbonyl)oxypropanoylamino]-4-oxopentanoic acid
CID 23535529
[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
CID 20620022
3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10117528
5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid
CID 10298882
9H-fluorene;propanoic acid
CID 67831567
[(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
CID 58665784
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 88920717
2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
CID 119224085

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid?
The IUPAC name of 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid (CID 58665785) is 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid.
What is the SMILES notation for 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid?
The canonical SMILES for 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid is CCC(=O)C(CC(=O)O)NC(=O)[C@@H](OC(=O)N1Cc2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid?
The InChIKey is AXROHQQHTWCQIB-BVHINDKJSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-21(28)19(13-22(29)30)26-24(31)23(15(2)3)33-25(32)27-14-16-9-5-6-10-17(16)18-11-7-8-12-20(18)27/h5-12,15,19,23H,4,13-14H2,1-3H3,(H,26,31)(H,29,30)/t19?,23-/m0/s1.
What are the key properties of 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid?
3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid has a molecular weight of 452.51 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 58665785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).