(2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide

C29H26ClN3O5S — CID 54346603

About (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide

(2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide (PubChem CID 54346603) has the molecular formula C29H26ClN3O5S and a molecular weight of 564.06 g/mol. Its IUPAC name is (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide
• PubChem CID: 54346603
• Molecular Formula: C29H26ClN3O5S
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.13
• IUPAC Name: (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide
• SMILES: O=C(CN1C(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)O2)[C@@H](c2ccccc2)Sc2cc(Cl)ccc21)NCc1ccccc1
• InChI: InChI=1S/C29H26ClN3O5S/c30-20-11-12-21-23(15-20)39-27(19-9-5-2-6-10-19)26(32-28(36)22-13-14-25(35)38-22)29(37)33(21)17-24(34)31-16-18-7-3-1-4-8-18/h1-12,15,22,26-27H,13-14,16-17H2,(H,31,34)(H,32,36)/t22-,26-,27+/m0/s1
• InChIKey: UCSMZGQWBGATCN-WDDWZANVSA-N
• XLogP: 4.03
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide?

The IUPAC name of (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide (CID 54346603) is (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide is O=C(CN1C(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)O2)[C@@H](c2ccccc2)Sc2cc(Cl)ccc21)NCc1ccccc1.

What is the InChIKey of (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide?

The InChIKey is UCSMZGQWBGATCN-WDDWZANVSA-N. The full InChI is InChI=1S/C29H26ClN3O5S/c30-20-11-12-21-23(15-20)39-27(19-9-5-2-6-10-19)26(32-28(36)22-13-14-25(35)38-22)29(37)33(21)17-24(34)31-16-18-7-3-1-4-8-18/h1-12,15,22,26-27H,13-14,16-17H2,(H,31,34)(H,32,36)/t22-,26-,27+/m0/s1.

What are the key properties of (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide?

(2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide has a molecular weight of 564.06 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 54346603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).