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

C29H29F3N8O2S — CID 57197874

About 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

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 (PubChem CID 57197874) has the molecular formula C29H29F3N8O2S and a molecular weight of 610.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 57197874
• Molecular Formula: C29H29F3N8O2S
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.21
• IUPAC Name: 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
• SMILES: CC(C)(N)CNC(=O)N[C@@H]1CSc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
• InChI: InChI=1S/C29H29F3N8O2S/c1-28(2,33)16-34-27(42)35-22-15-43-24-13-19(29(30,31)32)11-12-23(24)40(26(22)41)14-17-7-9-18(10-8-17)20-5-3-4-6-21(20)25-36-38-39-37-25/h3-13,22H,14-16,33H2,1-2H3,(H2,34,35,42)(H,36,37,38,39)/t22-/m1/s1
• InChIKey: XJSRHILZJXMJFM-JOCHJYFZSA-N
• XLogP: 4.60
• TPSA: 141.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(N)CNC(=O)N[C@@H]1CSc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.

What is the InChIKey of 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?

The InChIKey is XJSRHILZJXMJFM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29F3N8O2S/c1-28(2,33)16-34-27(42)35-22-15-43-24-13-19(29(30,31)32)11-12-23(24)40(26(22)41)14-17-7-9-18(10-8-17)20-5-3-4-6-21(20)25-36-38-39-37-25/h3-13,22H,14-16,33H2,1-2H3,(H2,34,35,42)(H,36,37,38,39)/t22-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 610.67 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 57197874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).