methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C36H36N6O7S — CID 6703144

About methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6703144) has the molecular formula C36H36N6O7S and a molecular weight of 696.79 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 6703144
• Molecular Formula: C36H36N6O7S
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.24
• IUPAC Name: methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nnnn3-c3ccc(O)cc3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C36H36N6O7S/c1-47-33(45)31(18-23-6-3-2-4-7-23)38-35(46)37-27-9-5-8-26(19-27)34-48-30(20-32(49-34)25-12-10-24(21-43)11-13-25)22-50-36-39-40-41-42(36)28-14-16-29(44)17-15-28/h2-17,19,30-32,34,43-44H,18,20-22H2,1H3,(H2,37,38,46)/t30-,31+,32+,34+/m1/s1
• InChIKey: URCJIQBXHRUQRA-AZWAZIRRSA-N
• XLogP: 5.10
• TPSA: 169.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6703144) is methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nnnn3-c3ccc(O)cc3)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is URCJIQBXHRUQRA-AZWAZIRRSA-N. The full InChI is InChI=1S/C36H36N6O7S/c1-47-33(45)31(18-23-6-3-2-4-7-23)38-35(46)37-27-9-5-8-26(19-27)34-48-30(20-32(49-34)25-12-10-24(21-43)11-13-25)22-50-36-39-40-41-42(36)28-14-16-29(44)17-15-28/h2-17,19,30-32,34,43-44H,18,20-22H2,1H3,(H2,37,38,46)/t30-,31+,32+,34+/m1/s1.

What are the key properties of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 696.79 g/mol, XLogP of 5.10, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6703144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).