(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid

C26H39N3O7S — CID 70416380

About (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid

(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid (PubChem CID 70416380) has the molecular formula C26H39N3O7S and a molecular weight of 537.68 g/mol. Its IUPAC name is (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid
• PubChem CID: 70416380
• Molecular Formula: C26H39N3O7S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.25
• IUPAC Name: (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CN1C(=O)C(N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)CSc2ccccc21
• InChI: InChI=1S/C26H39N3O7S/c1-25(2,3)35-21(30)15-29-19-12-7-8-13-20(19)37-16-18(22(29)31)28-17(23(32)33)11-9-10-14-27-24(34)36-26(4,5)6/h7-8,12-13,17-18,28H,9-11,14-16H2,1-6H3,(H,27,34)(H,32,33)/t17-,18?/m1/s1
• InChIKey: AIJATQINCJARFA-QNSVNVJESA-N
• XLogP: 3.57
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid?

The IUPAC name of (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid (CID 70416380) is (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid is CC(C)(C)OC(=O)CN1C(=O)C(N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)CSc2ccccc21.

What is the InChIKey of (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid?

The InChIKey is AIJATQINCJARFA-QNSVNVJESA-N. The full InChI is InChI=1S/C26H39N3O7S/c1-25(2,3)35-21(30)15-29-19-12-7-8-13-20(19)37-16-18(22(29)31)28-17(23(32)33)11-9-10-14-27-24(34)36-26(4,5)6/h7-8,12-13,17-18,28H,9-11,14-16H2,1-6H3,(H,27,34)(H,32,33)/t17-,18?/m1/s1.

What are the key properties of (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid?

(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid has a molecular weight of 537.68 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid is sourced from PubChem (CID 70416380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).