(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid

C25H33N3O4 — CID 10478364

IUPAC(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C25H33N3O4/c1-17(2)16-22(24(30)27-20-12-8-5-9-13-20)28-23(29)21(26-18(3)25(31)32)15-14-19-10-6-4-7-11-19/h4-13,17-18,21-22,26H,14-16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t18-,21+,22+/m1/s1
InChIKeyDLCYKLDSIUJNLE-COPCDDAFSA-N
MW439.56 g/mol
LogP3.22
Rot. Bonds12

About (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid (PubChem CID 10478364) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
PubChem CID10478364
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C25H33N3O4/c1-17(2)16-22(24(30)27-20-12-8-5-9-13-20)28-23(29)21(26-18(3)25(31)32)15-14-19-10-6-4-7-11-19/h4-13,17-18,21-22,26H,14-16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t18-,21+,22+/m1/s1
InChIKeyDLCYKLDSIUJNLE-COPCDDAFSA-N
XLogP3.22
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid (CID 10478364) is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?
The InChIKey is DLCYKLDSIUJNLE-COPCDDAFSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17(2)16-22(24(30)27-20-12-8-5-9-13-20)28-23(29)21(26-18(3)25(31)32)15-14-19-10-6-4-7-11-19/h4-13,17-18,21-22,26H,14-16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t18-,21+,22+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid has a molecular weight of 439.56 g/mol, XLogP of 3.22, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid is sourced from PubChem (CID 10478364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).