(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

About (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607585) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.56 g/mol. Its IUPAC name is (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name	(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID	146607585
Molecular Formula	C25H25F3N4O2S
Molecular Weight	502.56 g/mol
Exact Mass	502.17
IUPAC Name	(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES	[H]N=S1(=O)N[C@@H]([C@@H](C)CCc2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChI	InChI=1S/C25H25F3N4O2S/c1-15(8-9-16-6-4-3-5-7-16)21-11-10-18-22(35(29,34)31-21)14-32(2)24(18)25(33)30-17-12-19(26)23(28)20(27)13-17/h3-7,10-15,21H,8-9H2,1-2H3,(H,30,33)(H2,29,31,34)/t15-,21+,35?/m0/s1
InChIKey	YGUSSUYEZORVPM-BPAJMMBFSA-N
XLogP	5.27
TPSA	86.98 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607585) is (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H]([C@@H](C)CCc2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1.

What is the InChIKey of (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is YGUSSUYEZORVPM-BPAJMMBFSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-15(8-9-16-6-4-3-5-7-16)21-11-10-18-22(35(29,34)31-21)14-32(2)24(18)25(33)30-17-12-19(26)23(28)20(27)13-17/h3-7,10-15,21H,8-9H2,1-2H3,(H,30,33)(H2,29,31,34)/t15-,21+,35?/m0/s1.

What are the key properties of (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).