ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

C34H42N4O6S — CID 167319788

About ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 167319788) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
• PubChem CID: 167319788
• Molecular Formula: C34H42N4O6S
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.28
• IUPAC Name: ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
• SMILES: CCOC(=O)C[C@@H](c1ccc(C)c(CN2C[C@@H](C)Oc3ccc(C(C)(C)C)cc3S2(=O)=O)c1)c1cc(OC)c2c(c1)nnn2C
• InChI: InChI=1S/C34H42N4O6S/c1-9-43-32(39)18-27(24-15-28-33(30(16-24)42-8)37(7)36-35-28)23-11-10-21(2)25(14-23)20-38-19-22(3)44-29-13-12-26(34(4,5)6)17-31(29)45(38,40)41/h10-17,22,27H,9,18-20H2,1-8H3/t22-,27+/m1/s1
• InChIKey: OAPIRIKWZSUCCW-AMGIVPHBSA-N
• XLogP: 5.64
• TPSA: 112.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?

The IUPAC name of ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (CID 167319788) is ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?

The canonical SMILES for ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)C[C@@H](c1ccc(C)c(CN2C[C@@H](C)Oc3ccc(C(C)(C)C)cc3S2(=O)=O)c1)c1cc(OC)c2c(c1)nnn2C.

What is the InChIKey of ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?

The InChIKey is OAPIRIKWZSUCCW-AMGIVPHBSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-9-43-32(39)18-27(24-15-28-33(30(16-24)42-8)37(7)36-35-28)23-11-10-21(2)25(14-23)20-38-19-22(3)44-29-13-12-26(34(4,5)6)17-31(29)45(38,40)41/h10-17,22,27H,9,18-20H2,1-8H3/t22-,27+/m1/s1.

What are the key properties of ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?

ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 634.80 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 167319788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).