(2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide

C24H28ClN3O4S — CID 68604305

IUPAC(2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
SMILESCC(C)C[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H28ClN3O4S/c1-13(2)12-18(29)23(31)26-14(3)22(30)28-20-21(15-8-4-5-9-16(15)25)33-19-11-7-6-10-17(19)27-24(20)32/h4-11,13-14,18,20-21,29H,12H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)/t14-,18-,20-,21-/m0/s1
InChIKeyGXIZISDTIHTKIH-XNKDMPNBSA-N
MW490.03 g/mol
LogP3.52
Rot. Bonds7

About (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide (PubChem CID 68604305) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
PubChem CID68604305
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name(2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
SMILESCC(C)C[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H28ClN3O4S/c1-13(2)12-18(29)23(31)26-14(3)22(30)28-20-21(15-8-4-5-9-16(15)25)33-19-11-7-6-10-17(19)27-24(20)32/h4-11,13-14,18,20-21,29H,12H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)/t14-,18-,20-,21-/m0/s1
InChIKeyGXIZISDTIHTKIH-XNKDMPNBSA-N
XLogP3.52
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide (CID 68604305) is (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide is CC(C)C[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?
The InChIKey is GXIZISDTIHTKIH-XNKDMPNBSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-13(2)12-18(29)23(31)26-14(3)22(30)28-20-21(15-8-4-5-9-16(15)25)33-19-11-7-6-10-17(19)27-24(20)32/h4-11,13-14,18,20-21,29H,12H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)/t14-,18-,20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide?
(2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide has a molecular weight of 490.03 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2R,3R)-2-(2-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide is sourced from PubChem (CID 68604305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).