2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid

C37H49N5O6S — CID 166852508

About 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid

2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid (PubChem CID 166852508) has the molecular formula C37H49N5O6S and a molecular weight of 691.90 g/mol. Its IUPAC name is 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid
• PubChem CID: 166852508
• Molecular Formula: C37H49N5O6S
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.34
• IUPAC Name: 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(c3C)N(C)NN4CC)C(C)(C)C(=O)NC(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C37H49N5O6S/c1-10-27-22-41(49(46,47)31-15-13-12-14-30(31)48-27)21-26-20-25(17-16-23(26)3)32(36(5,6)34(43)38-37(7,8)35(44)45)28-18-19-29-33(24(28)4)40(9)39-42(29)11-2/h12-20,27,32,39H,10-11,21-22H2,1-9H3,(H,38,43)(H,44,45)/t27-,32+/m1/s1
• InChIKey: WPEHYUHEBSRXHJ-ZUKKLESISA-N
• XLogP: 5.50
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid (CID 166852508) is 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(c3C)N(C)NN4CC)C(C)(C)C(=O)NC(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid?

The InChIKey is WPEHYUHEBSRXHJ-ZUKKLESISA-N. The full InChI is InChI=1S/C37H49N5O6S/c1-10-27-22-41(49(46,47)31-15-13-12-14-30(31)48-27)21-26-20-25(17-16-23(26)3)32(36(5,6)34(43)38-37(7,8)35(44)45)28-18-19-29-33(24(28)4)40(9)39-42(29)11-2/h12-20,27,32,39H,10-11,21-22H2,1-9H3,(H,38,43)(H,44,45)/t27-,32+/m1/s1.

What are the key properties of 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid?

2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid has a molecular weight of 691.90 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166852508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).