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

C23H24N4O4S — CID 67931224

IUPAC(2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCNC(=O)CN1C(=O)[C@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](c2ccccc2)Sc2ccccc21
InChIInChI=1S/C23H24N4O4S/c1-24-19(29)13-27-16-9-5-6-10-17(16)32-21(14-7-3-2-4-8-14)20(23(27)31)26-22(30)15-11-12-18(28)25-15/h2-10,15,20-21H,11-13H2,1H3,(H,24,29)(H,25,28)(H,26,30)/t15-,20+,21-/m0/s1
InChIKeyZCNXJKUOQGTGRY-RVHYNSKXSA-N
MW452.54 g/mol
LogP1.38
Rot. Bonds5

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

(2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67931224) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67931224
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name(2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCNC(=O)CN1C(=O)[C@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](c2ccccc2)Sc2ccccc21
InChIInChI=1S/C23H24N4O4S/c1-24-19(29)13-27-16-9-5-6-10-17(16)32-21(14-7-3-2-4-8-14)20(23(27)31)26-22(30)15-11-12-18(28)25-15/h2-10,15,20-21H,11-13H2,1H3,(H,24,29)(H,25,28)(H,26,30)/t15-,20+,21-/m0/s1
InChIKeyZCNXJKUOQGTGRY-RVHYNSKXSA-N
XLogP1.38
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
(2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 67931321
(2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 67931194
(2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 70397510
N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide
CID 14648582
[(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid
CID 68604756
(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
N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate
CID 19993568
(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide
CID 96559582
2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 4145824
N-cyclohexyl-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878098
N-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (CID 67931224) is (2S)-N-[(2S,3S)-5-[2-(methylamino)-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-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is CNC(=O)CN1C(=O)[C@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](c2ccccc2)Sc2ccccc21.
What is the InChIKey of (2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ZCNXJKUOQGTGRY-RVHYNSKXSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-24-19(29)13-27-16-9-5-6-10-17(16)32-21(14-7-3-2-4-8-14)20(23(27)31)26-22(30)15-11-12-18(28)25-15/h2-10,15,20-21H,11-13H2,1H3,(H,24,29)(H,25,28)(H,26,30)/t15-,20+,21-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67931224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).