2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

C27H29N3O7S — CID 70456996

About 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 70456996) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
• PubChem CID: 70456996
• Molecular Formula: C27H29N3O7S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
• SMILES: CCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC1CSc2ccccc2N(CC(=O)O)C1=O
• InChI: InChI=1S/C27H29N3O7S/c1-2-37-27(36)19(11-7-8-14-29-24(33)17-9-3-4-10-18(17)25(29)34)28-20-16-38-22-13-6-5-12-21(22)30(26(20)35)15-23(31)32/h3-6,9-10,12-13,19-20,28H,2,7-8,11,14-16H2,1H3,(H,31,32)/t19-,20?/m0/s1
• InChIKey: KPKSRGVMXTVLJV-XJDOXCRVSA-N
• XLogP: 2.57
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?

The IUPAC name of 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 70456996) is 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?

The canonical SMILES for 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is CCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC1CSc2ccccc2N(CC(=O)O)C1=O.

What is the InChIKey of 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?

The InChIKey is KPKSRGVMXTVLJV-XJDOXCRVSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-2-37-27(36)19(11-7-8-14-29-24(33)17-9-3-4-10-18(17)25(29)34)28-20-16-38-22-13-6-5-12-21(22)30(26(20)35)15-23(31)32/h3-6,9-10,12-13,19-20,28H,2,7-8,11,14-16H2,1H3,(H,31,32)/t19-,20?/m0/s1.

What are the key properties of 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?

2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 539.61 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 70456996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).