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

C31H34N6O6S — CID 6700064

About methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-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-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6700064) has the molecular formula C31H34N6O6S and a molecular weight of 618.72 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-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-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 6700064
• Molecular Formula: C31H34N6O6S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.23
• IUPAC Name: methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-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](CSc3nnnn3C)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H34N6O6S/c1-37-31(34-35-36-37)44-19-25-17-27(22-13-11-21(18-38)12-14-22)43-29(42-25)23-9-6-10-24(16-23)32-30(40)33-26(28(39)41-2)15-20-7-4-3-5-8-20/h3-14,16,25-27,29,38H,15,17-19H2,1-2H3,(H2,32,33,40)/t25-,26+,27+,29+/m1/s1
• InChIKey: GRQLBZCAEOCPQA-COROXYKFSA-N
• XLogP: 3.95
• TPSA: 149.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-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-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6700064) is methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-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-methyltetrazol-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-methyltetrazol-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](CSc3nnnn3C)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-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is GRQLBZCAEOCPQA-COROXYKFSA-N. The full InChI is InChI=1S/C31H34N6O6S/c1-37-31(34-35-36-37)44-19-25-17-27(22-13-11-21(18-38)12-14-22)43-29(42-25)23-9-6-10-24(16-23)32-30(40)33-26(28(39)41-2)15-20-7-4-3-5-8-20/h3-14,16,25-27,29,38H,15,17-19H2,1-2H3,(H2,32,33,40)/t25-,26+,27+,29+/m1/s1.

What are the key properties of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-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-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 618.72 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6700064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).