(7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C32H33N3O4S — CID 22083379

About (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

(7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 22083379) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• PubChem CID: 22083379
• Molecular Formula: C32H33N3O4S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.22
• IUPAC Name: (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• SMILES: CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C[C@H]1c2sc(N)c(C(=O)O)c2CCN1[C@@H](C)c1ccccc1
• InChI: InChI=1S/C32H33N3O4S/c1-21(24-9-5-3-6-10-24)35-18-17-27-29(32(37)38)31(33)40-30(27)28(35)20-34(22(2)36)19-23-13-15-26(16-14-23)39-25-11-7-4-8-12-25/h3-16,21,28H,17-20,33H2,1-2H3,(H,37,38)/t21-,28-/m0/s1
• InChIKey: YSSYKRUBGHXBDO-KMRXNPHXSA-N
• XLogP: 6.53
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The IUPAC name of (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 22083379) is (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C[C@H]1c2sc(N)c(C(=O)O)c2CCN1[C@@H](C)c1ccccc1.

What is the InChIKey of (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The InChIKey is YSSYKRUBGHXBDO-KMRXNPHXSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-21(24-9-5-3-6-10-24)35-18-17-27-29(32(37)38)31(33)40-30(27)28(35)20-34(22(2)36)19-23-13-15-26(16-14-23)39-25-11-7-4-8-12-25/h3-16,21,28H,17-20,33H2,1-2H3,(H,37,38)/t21-,28-/m0/s1.

What are the key properties of (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

(7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 555.70 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 22083379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).