(2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

C24H21F2N3O4S — CID 69400465

IUPAC(2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
SMILESCC(=O)N(C(=O)[C@H](C)Nc1cc(F)cc(F)c1)[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccoc1
InChIInChI=1S/C24H21F2N3O4S/c1-13(27-18-10-16(25)9-17(26)11-18)24(32)29(14(2)30)21-22(15-7-8-33-12-15)34-20-6-4-3-5-19(20)28-23(21)31/h3-13,21-22,27H,1-2H3,(H,28,31)/t13-,21-,22-/m0/s1
InChIKeyNIJUWWFEQPKMRG-LACYOAMESA-N
MW485.51 g/mol
LogP4.59
Rot. Bonds5

About (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

(2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide (PubChem CID 69400465) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
PubChem CID69400465
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Name(2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
SMILESCC(=O)N(C(=O)[C@H](C)Nc1cc(F)cc(F)c1)[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccoc1
InChIInChI=1S/C24H21F2N3O4S/c1-13(27-18-10-16(25)9-17(26)11-18)24(32)29(14(2)30)21-22(15-7-8-33-12-15)34-20-6-4-3-5-19(20)28-23(21)31/h3-13,21-22,27H,1-2H3,(H,28,31)/t13-,21-,22-/m0/s1
InChIKeyNIJUWWFEQPKMRG-LACYOAMESA-N
XLogP4.59
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The IUPAC name of (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide (CID 69400465) is (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide is CC(=O)N(C(=O)[C@H](C)Nc1cc(F)cc(F)c1)[C@@H]1C(=O)Nc2ccccc2S[C@H]1c1ccoc1.
What is the InChIKey of (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The InChIKey is NIJUWWFEQPKMRG-LACYOAMESA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c1-13(27-18-10-16(25)9-17(26)11-18)24(32)29(14(2)30)21-22(15-7-8-33-12-15)34-20-6-4-3-5-19(20)28-23(21)31/h3-13,21-22,27H,1-2H3,(H,28,31)/t13-,21-,22-/m0/s1.
What are the key properties of (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
(2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide has a molecular weight of 485.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-acetyl-2-(3,5-difluoroanilino)-N-[(2S,3R)-2-(furan-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide is sourced from PubChem (CID 69400465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).