(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid

C31H39N3O5S — CID 176789356

About (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789356) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789356
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CN3CCOCC3)ccc2=O)cs1
• InChI: InChI=1S/C31H39N3O5S/c1-20(2)14-26(34-18-23(8-9-28(34)35)17-33-10-12-39-13-11-33)31(38)32-25(16-29(36)37)24-15-27(40-19-24)30-21(3)6-5-7-22(30)4/h5-9,15,18-20,25-26H,10-14,16-17H2,1-4H3,(H,32,38)(H,36,37)/t25-,26-/m0/s1
• InChIKey: HTCRFCZVGKQZOH-UIOOFZCWSA-N
• XLogP: 4.95
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789356) is (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CN3CCOCC3)ccc2=O)cs1.

What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is HTCRFCZVGKQZOH-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-20(2)14-26(34-18-23(8-9-28(34)35)17-33-10-12-39-13-11-33)31(38)32-25(16-29(36)37)24-15-27(40-19-24)30-21(3)6-5-7-22(30)4/h5-9,15,18-20,25-26H,10-14,16-17H2,1-4H3,(H,32,38)(H,36,37)/t25-,26-/m0/s1.

What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 565.74 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).