2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid

C36H39N3O6S — CID 70325250

About 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid

2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid (PubChem CID 70325250) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
• PubChem CID: 70325250
• Molecular Formula: C36H39N3O6S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.26
• IUPAC Name: 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](c2cccc(-c3ccccc3)c2)C(C(=O)N(c2ccc3c(c2)N(CC(=O)O)C(=O)CS3)C2CC2)C1
• InChI: InChI=1S/C36H39N3O6S/c1-36(2,3)45-35(44)37-17-16-28(25-11-7-10-24(18-25)23-8-5-4-6-9-23)29(20-37)34(43)39(26-12-13-26)27-14-15-31-30(19-27)38(21-33(41)42)32(40)22-46-31/h4-11,14-15,18-19,26,28-29H,12-13,16-17,20-22H2,1-3H3,(H,41,42)/t28-,29?/m1/s1
• InChIKey: FJAKGOWTCBTWAJ-FICMROCWSA-N
• XLogP: 6.41
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid?

The IUPAC name of 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid (CID 70325250) is 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid.

What is the SMILES notation for 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid?

The canonical SMILES for 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid is CC(C)(C)OC(=O)N1CC[C@H](c2cccc(-c3ccccc3)c2)C(C(=O)N(c2ccc3c(c2)N(CC(=O)O)C(=O)CS3)C2CC2)C1.

What is the InChIKey of 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid?

The InChIKey is FJAKGOWTCBTWAJ-FICMROCWSA-N. The full InChI is InChI=1S/C36H39N3O6S/c1-36(2,3)45-35(44)37-17-16-28(25-11-7-10-24(18-25)23-8-5-4-6-9-23)29(20-37)34(43)39(26-12-13-26)27-14-15-31-30(19-27)38(21-33(41)42)32(40)22-46-31/h4-11,14-15,18-19,26,28-29H,12-13,16-17,20-22H2,1-3H3,(H,41,42)/t28-,29?/m1/s1.

What are the key properties of 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid?

2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid has a molecular weight of 641.79 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid is sourced from PubChem (CID 70325250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).