(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-(3-phenylpropanoylamino)pentanoic acid

C36H46N4O5 — CID 10348836

About (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-(3-phenylpropanoylamino)pentanoic acid

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-(3-phenylpropanoylamino)pentanoic acid (PubChem CID 10348836) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 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]-5-(3-phenylpropanoylamino)pentanoic 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]-5-(3-phenylpropanoylamino)pentanoic acid
• PubChem CID: 10348836
• Molecular Formula: C36H46N4O5
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.35
• IUPAC Name: (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-(3-phenylpropanoylamino)pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)CCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C36H46N4O5/c1-26(2)25-32(35(43)38-29-17-10-5-11-18-29)40-34(42)30(22-20-27-13-6-3-7-14-27)39-31(36(44)45)19-12-24-37-33(41)23-21-28-15-8-4-9-16-28/h3-11,13-18,26,30-32,39H,12,19-25H2,1-2H3,(H,37,41)(H,38,43)(H,40,42)(H,44,45)/t30-,31+,32-/m0/s1
• InChIKey: FYBKBNVRCAQIIE-QAXCHELISA-N
• XLogP: 4.73
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]-5-(3-phenylpropanoylamino)pentanoic 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]-5-(3-phenylpropanoylamino)pentanoic acid (CID 10348836) is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-(3-phenylpropanoylamino)pentanoic 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]-5-(3-phenylpropanoylamino)pentanoic 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]-5-(3-phenylpropanoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)CCc1ccccc1)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]-5-(3-phenylpropanoylamino)pentanoic acid?

The InChIKey is FYBKBNVRCAQIIE-QAXCHELISA-N. The full InChI is InChI=1S/C36H46N4O5/c1-26(2)25-32(35(43)38-29-17-10-5-11-18-29)40-34(42)30(22-20-27-13-6-3-7-14-27)39-31(36(44)45)19-12-24-37-33(41)23-21-28-15-8-4-9-16-28/h3-11,13-18,26,30-32,39H,12,19-25H2,1-2H3,(H,37,41)(H,38,43)(H,40,42)(H,44,45)/t30-,31+,32-/m0/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]-5-(3-phenylpropanoylamino)pentanoic acid?

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-(3-phenylpropanoylamino)pentanoic acid has a molecular weight of 614.79 g/mol, XLogP of 4.73, 19 rotatable bonds, 5 hydrogen bond donors, and 5 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]-5-(3-phenylpropanoylamino)pentanoic acid is sourced from PubChem (CID 10348836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).