3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C27H30FN3O5 — CID 10117528

IUPAC3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2N(C2CC2)c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C27H30FN3O5/c1-16(2)18(27(36)29-19(14-26(34)35)24(32)15-28)13-25(33)31-22-9-5-3-7-20(22)30(17-11-12-17)21-8-4-6-10-23(21)31/h3-10,16-19H,11-15H2,1-2H3,(H,29,36)(H,34,35)/t18-,19?/m0/s1
InChIKeyHRDSDMNXURTLJY-OYKVQYDMSA-N
MW495.55 g/mol
LogP4.13
Rot. Bonds10

About 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 10117528) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID10117528
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2N(C2CC2)c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C27H30FN3O5/c1-16(2)18(27(36)29-19(14-26(34)35)24(32)15-28)13-25(33)31-22-9-5-3-7-20(22)30(17-11-12-17)21-8-4-6-10-23(21)31/h3-10,16-19H,11-15H2,1-2H3,(H,29,36)(H,34,35)/t18-,19?/m0/s1
InChIKeyHRDSDMNXURTLJY-OYKVQYDMSA-N
XLogP4.13
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 10117528) is 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)[C@H](CC(=O)N1c2ccccc2N(C2CC2)c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is HRDSDMNXURTLJY-OYKVQYDMSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-16(2)18(27(36)29-19(14-26(34)35)24(32)15-28)13-25(33)31-22-9-5-3-7-20(22)30(17-11-12-17)21-8-4-6-10-23(21)31/h3-10,16-19H,11-15H2,1-2H3,(H,29,36)(H,34,35)/t18-,19?/m0/s1.
What are the key properties of 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 495.55 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 10117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).