ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate

C28H35N3O7S — CID 70213211

About ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate

ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate (PubChem CID 70213211) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate
• PubChem CID: 70213211
• Molecular Formula: C28H35N3O7S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.22
• IUPAC Name: ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)CSc2ccccc21
• InChI: InChI=1S/C28H35N3O7S/c1-5-37-24(32)15-31-22-13-9-10-14-23(22)39-18-21(26(31)34)29-25(33)20(30-27(35)38-28(2,3)4)17-36-16-19-11-7-6-8-12-19/h6-14,20-21H,5,15-18H2,1-4H3,(H,29,33)(H,30,35)/t20-,21?/m0/s1
• InChIKey: FUYXZBBSCVLHHH-BGERDNNASA-N
• XLogP: 3.28
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate?

The IUPAC name of ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate (CID 70213211) is ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate?

The canonical SMILES for ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate is CCOC(=O)CN1C(=O)C(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)CSc2ccccc21.

What is the InChIKey of ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate?

The InChIKey is FUYXZBBSCVLHHH-BGERDNNASA-N. The full InChI is InChI=1S/C28H35N3O7S/c1-5-37-24(32)15-31-22-13-9-10-14-23(22)39-18-21(26(31)34)29-25(33)20(30-27(35)38-28(2,3)4)17-36-16-19-11-7-6-8-12-19/h6-14,20-21H,5,15-18H2,1-4H3,(H,29,33)(H,30,35)/t20-,21?/m0/s1.

What are the key properties of ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate?

ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate has a molecular weight of 557.67 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate is sourced from PubChem (CID 70213211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).