1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

C31H34N6O5S — CID 6679867

About 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6679867) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6679867
• Molecular Formula: C31H34N6O5S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.23
• IUPAC Name: 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• SMILES: CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C2O[C@H](CSc3nnnn3C)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H34N6O5S/c1-20(39)27(15-21-7-4-3-5-8-21)33-30(40)32-25-10-6-9-24(16-25)29-41-26(19-43-31-34-35-36-37(31)2)17-28(42-29)23-13-11-22(18-38)12-14-23/h3-14,16,26-29,38H,15,17-19H2,1-2H3,(H2,32,33,40)/t26-,27+,28+,29?/m0/s1
• InChIKey: QRLILPCLFDFMCS-JCDLHITASA-N
• XLogP: 4.36
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The IUPAC name of 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6679867) is 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

What is the SMILES notation for 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The canonical SMILES for 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C2O[C@H](CSc3nnnn3C)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The InChIKey is QRLILPCLFDFMCS-JCDLHITASA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-20(39)27(15-21-7-4-3-5-8-21)33-30(40)32-25-10-6-9-24(16-25)29-41-26(19-43-31-34-35-36-37(31)2)17-28(42-29)23-13-11-22(18-38)12-14-23/h3-14,16,26-29,38H,15,17-19H2,1-2H3,(H2,32,33,40)/t26-,27+,28+,29?/m0/s1.

What are the key properties of 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea has a molecular weight of 602.72 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 6679867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).