(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid

C31H38N4O5 — CID 10370227

About (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid

(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid (PubChem CID 10370227) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid
• PubChem CID: 10370227
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)c1ccc2ccccc2c1)C(=O)O
• InChI: InChI=1S/C31H38N4O5/c1-20(2)17-26(30(38)35-27(29(37)32-3)18-21-9-5-4-6-10-21)34-25(31(39)40)15-16-33-28(36)24-14-13-22-11-7-8-12-23(22)19-24/h4-14,19-20,25-27,34H,15-18H2,1-3H3,(H,32,37)(H,33,36)(H,35,38)(H,39,40)/t25-,26+,27+/m1/s1
• InChIKey: RMLJJALZEPRGDU-PVHODMMVSA-N
• XLogP: 2.89
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid?

The IUPAC name of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid (CID 10370227) is (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)c1ccc2ccccc2c1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid?

The InChIKey is RMLJJALZEPRGDU-PVHODMMVSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-20(2)17-26(30(38)35-27(29(37)32-3)18-21-9-5-4-6-10-21)34-25(31(39)40)15-16-33-28(36)24-14-13-22-11-7-8-12-23(22)19-24/h4-14,19-20,25-27,34H,15-18H2,1-3H3,(H,32,37)(H,33,36)(H,35,38)(H,39,40)/t25-,26+,27+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid?

(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid has a molecular weight of 546.67 g/mol, XLogP of 2.89, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 10370227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).