(2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide

C28H36N4O5S — CID 10995141

About (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide

(2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide (PubChem CID 10995141) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
• PubChem CID: 10995141
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@H](COCc1ccccc1)C(N)=O
• InChI: InChI=1S/C28H36N4O5S/c1-19(2)16-23(28(34)30-24(27(29)33)18-37-17-20-10-6-5-7-11-20)31-38(35,36)26-15-9-12-21-22(26)13-8-14-25(21)32(3)4/h5-15,19,23-24,31H,16-18H2,1-4H3,(H2,29,33)(H,30,34)/t23-,24+/m0/s1
• InChIKey: GJTNGYWUBQXFMN-BJKOFHAPSA-N
• XLogP: 2.79
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide (CID 10995141) is (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide is CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@H](COCc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide?

The InChIKey is GJTNGYWUBQXFMN-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-19(2)16-23(28(34)30-24(27(29)33)18-37-17-20-10-6-5-7-11-20)31-38(35,36)26-15-9-12-21-22(26)13-8-14-25(21)32(3)4/h5-15,19,23-24,31H,16-18H2,1-4H3,(H2,29,33)(H,30,34)/t23-,24+/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide?

(2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide has a molecular weight of 540.69 g/mol, XLogP of 2.79, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 10995141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).