3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid

C30H30F3N7O4S — CID 22854477

IUPAC3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N7O2S.C2HF3O2/c1-28(2,29)15-25(36)30-22-17-38-24-10-6-5-9-23(24)35(27(22)37)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)26-31-33-34-32-26;3-2(4,5)1(6)7/h3-14,22H,15-17,29H2,1-2H3,(H,30,36)(H,31,32,33,34);(H,6,7)/t22-;/m1./s1
InChIKeyKLGXRFRBTHQSAN-VZYDHVRKSA-N
MW641.68 g/mol
LogP4.42
Rot. Bonds7

About 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid

3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 22854477) has the molecular formula C30H30F3N7O4S and a molecular weight of 641.68 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID22854477
Molecular FormulaC30H30F3N7O4S
Molecular Weight641.68 g/mol
Exact Mass641.20
IUPAC Name3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N7O2S.C2HF3O2/c1-28(2,29)15-25(36)30-22-17-38-24-10-6-5-9-23(24)35(27(22)37)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)26-31-33-34-32-26;3-2(4,5)1(6)7/h3-14,22H,15-17,29H2,1-2H3,(H,30,36)(H,31,32,33,34);(H,6,7)/t22-;/m1./s1
InChIKeyKLGXRFRBTHQSAN-VZYDHVRKSA-N
XLogP4.42
TPSA167.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.68
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[4-(2H-tetrazol-5-yl)-1,3-oxazol-5-yl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
CID 22850380
3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
CID 22883236
3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
CID 22850376
1-(2-amino-2-methylpropyl)-3-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]urea
CID 57197874
3-amino-N-[(3S)-5-[[4-[4-bromo-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
CID 22850381
3-methyl-N-[(3S)-7-methyl-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide
CID 54556487
2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
CID 22867903
3-[(4-amino-4-methylpent-1-en-2-yl)amino]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 142013197
3-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 18651344
3-[[(2R)-2-hydroxy-2-phenylpropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 18651426
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide
CID 18651432
3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15383503

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid (CID 22854477) is 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid is CC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KLGXRFRBTHQSAN-VZYDHVRKSA-N. The full InChI is InChI=1S/C28H29N7O2S.C2HF3O2/c1-28(2,29)15-25(36)30-22-17-38-24-10-6-5-9-23(24)35(27(22)37)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)26-31-33-34-32-26;3-2(4,5)1(6)7/h3-14,22H,15-17,29H2,1-2H3,(H,30,36)(H,31,32,33,34);(H,6,7)/t22-;/m1./s1.
What are the key properties of 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid?
3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 641.68 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22854477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).