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

C33H34N8O3S — CID 54556487

About 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

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 (PubChem CID 54556487) has the molecular formula C33H34N8O3S and a molecular weight of 622.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54556487
• Molecular Formula: C33H34N8O3S
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.25
• IUPAC Name: 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
• SMILES: Cc1ccc2c(c1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)[C@H](NC(=O)CC(C)(C)NCc1cnco1)CS2
• InChI: InChI=1S/C33H34N8O3S/c1-21-8-13-29-28(14-21)41(18-22-9-11-23(12-10-22)25-6-4-5-7-26(25)31-37-39-40-38-31)32(43)27(19-45-29)36-30(42)15-33(2,3)35-17-24-16-34-20-44-24/h4-14,16,20,27,35H,15,17-19H2,1-3H3,(H,36,42)(H,37,38,39,40)/t27-/m1/s1
• InChIKey: ZNNCIWGHKCPLJI-HHHXNRCGSA-N
• XLogP: 4.91
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc2c(c1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)[C@H](NC(=O)CC(C)(C)NCc1cnco1)CS2.

What is the InChIKey of 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?

The InChIKey is ZNNCIWGHKCPLJI-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H34N8O3S/c1-21-8-13-29-28(14-21)41(18-22-9-11-23(12-10-22)25-6-4-5-7-26(25)31-37-39-40-38-31)32(43)27(19-45-29)36-30(42)15-33(2,3)35-17-24-16-34-20-44-24/h4-14,16,20,27,35H,15,17-19H2,1-3H3,(H,36,42)(H,37,38,39,40)/t27-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 622.76 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54556487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).