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

C26H27BrN8O2S — CID 22850381

About 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

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 (PubChem CID 22850381) has the molecular formula C26H27BrN8O2S and a molecular weight of 595.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22850381
• Molecular Formula: C26H27BrN8O2S
• Molecular Weight: 595.53 g/mol
• Exact Mass: 594.12
• IUPAC Name: 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
• SMILES: CC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-n3cc(Br)cc3-c3nn[nH]n3)cc2)C1=O
• InChI: InChI=1S/C26H27BrN8O2S/c1-26(2,28)12-23(36)29-19-15-38-22-6-4-3-5-20(22)35(25(19)37)13-16-7-9-18(10-8-16)34-14-17(27)11-21(34)24-30-32-33-31-24/h3-11,14,19H,12-13,15,28H2,1-2H3,(H,29,36)(H,30,31,32,33)/t19-/m1/s1
• InChIKey: HZTZMLIZNBFTGN-LJQANCHMSA-N
• XLogP: 3.67
• TPSA: 134.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-n3cc(Br)cc3-c3nn[nH]n3)cc2)C1=O.

What is the InChIKey of 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?

The InChIKey is HZTZMLIZNBFTGN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27BrN8O2S/c1-26(2,28)12-23(36)29-19-15-38-22-6-4-3-5-20(22)35(25(19)37)13-16-7-9-18(10-8-16)34-14-17(27)11-21(34)24-30-32-33-31-24/h3-11,14,19H,12-13,15,28H2,1-2H3,(H,29,36)(H,30,31,32,33)/t19-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 595.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 22850381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).