6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

About 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 3388397) has the molecular formula C38H39N5O6S and a molecular weight of 693.83 g/mol. Its IUPAC name is 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name	6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
PubChem CID	3388397
Molecular Formula	C38H39N5O6S
Molecular Weight	693.83 g/mol
Exact Mass	693.26
IUPAC Name	6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
SMILES	O=C(O)CCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3nnnn3-c3ccccc3)CC(c3ccc(CO)cc3)O2)cc1
InChI	InChI=1S/C38H39N5O6S/c44-24-26-14-16-28(17-15-26)34-22-32(25-50-38-40-41-42-43(38)31-9-2-1-3-10-31)48-37(49-34)29-20-18-27(19-21-29)33-11-5-4-8-30(33)23-39-35(45)12-6-7-13-36(46)47/h1-5,8-11,14-21,32,34,37,44H,6-7,12-13,22-25H2,(H,39,45)(H,46,47)
InChIKey	PPUHWUHIQVTRKW-UHFFFAOYSA-N
XLogP	6.42
TPSA	148.69 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 3388397) is 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3nnnn3-c3ccccc3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The InChIKey is PPUHWUHIQVTRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O6S/c44-24-26-14-16-28(17-15-26)34-22-32(25-50-38-40-41-42-43(38)31-9-2-1-3-10-31)48-37(49-34)29-20-18-27(19-21-29)33-11-5-4-8-30(33)23-39-35(45)12-6-7-13-36(46)47/h1-5,8-11,14-21,32,34,37,44H,6-7,12-13,22-25H2,(H,39,45)(H,46,47).

What are the key properties of 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 693.83 g/mol, XLogP of 6.42, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 3388397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).