(2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

C28H26N4O4S — CID 54101185

IUPAC(2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(CN1C(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@@H](c2ccccc2)Sc2ccccc21)Nc1ccccc1
InChIInChI=1S/C28H26N4O4S/c33-23-16-15-20(30-23)27(35)31-25-26(18-9-3-1-4-10-18)37-22-14-8-7-13-21(22)32(28(25)36)17-24(34)29-19-11-5-2-6-12-19/h1-14,20,25-26H,15-17H2,(H,29,34)(H,30,33)(H,31,35)/t20-,25-,26+/m0/s1
InChIKeyNAPTVXWYNPWQOR-YMSRPXOMSA-N
MW514.61 g/mol
LogP3.27
Rot. Bonds6

About (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 54101185) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID54101185
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name(2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(CN1C(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@@H](c2ccccc2)Sc2ccccc21)Nc1ccccc1
InChIInChI=1S/C28H26N4O4S/c33-23-16-15-20(30-23)27(35)31-25-26(18-9-3-1-4-10-18)37-22-14-8-7-13-21(22)32(28(25)36)17-24(34)29-19-11-5-2-6-12-19/h1-14,20,25-26H,15-17H2,(H,29,34)(H,30,33)(H,31,35)/t20-,25-,26+/m0/s1
InChIKeyNAPTVXWYNPWQOR-YMSRPXOMSA-N
XLogP3.27
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (CID 54101185) is (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is O=C(CN1C(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@@H](c2ccccc2)Sc2ccccc21)Nc1ccccc1.
What is the InChIKey of (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NAPTVXWYNPWQOR-YMSRPXOMSA-N. The full InChI is InChI=1S/C28H26N4O4S/c33-23-16-15-20(30-23)27(35)31-25-26(18-9-3-1-4-10-18)37-22-14-8-7-13-21(22)32(28(25)36)17-24(34)29-19-11-5-2-6-12-19/h1-14,20,25-26H,15-17H2,(H,29,34)(H,30,33)(H,31,35)/t20-,25-,26+/m0/s1.
What are the key properties of (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 54101185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).