(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid

C24H24N4O5S2 — CID 134609163

About (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid (PubChem CID 134609163) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
• PubChem CID: 134609163
• Molecular Formula: C24H24N4O5S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.12
• IUPAC Name: (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)O)cc2N(Cc2ccc(-c3csnn3)cc2)C1=O
• InChI: InChI=1S/C24H24N4O5S2/c1-24(2,3)33-23(32)25-18-12-34-20-9-8-16(22(30)31)10-19(20)28(21(18)29)11-14-4-6-15(7-5-14)17-13-35-27-26-17/h4-10,13,18H,11-12H2,1-3H3,(H,25,32)(H,30,31)/t18-/m0/s1
• InChIKey: MPAZFSRKBHQZQS-SFHVURJKSA-N
• XLogP: 4.44
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?

The IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid (CID 134609163) is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid.

What is the SMILES notation for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?

The canonical SMILES for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)O)cc2N(Cc2ccc(-c3csnn3)cc2)C1=O.

What is the InChIKey of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?

The InChIKey is MPAZFSRKBHQZQS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-24(2,3)33-23(32)25-18-12-34-20-9-8-16(22(30)31)10-19(20)28(21(18)29)11-14-4-6-15(7-5-14)17-13-35-27-26-17/h4-10,13,18H,11-12H2,1-3H3,(H,25,32)(H,30,31)/t18-/m0/s1.

What are the key properties of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(thiadiazol-4-yl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid is sourced from PubChem (CID 134609163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).