6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

About 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6676997) has the molecular formula C38H39N3O6 and a molecular weight of 633.74 g/mol. Its IUPAC name is 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name	6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
PubChem CID	6676997
Molecular Formula	C38H39N3O6
Molecular Weight	633.74 g/mol
Exact Mass	633.28
IUPAC Name	6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
SMILES	O=C(O)CCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](Cn4cnc5ccccc54)C[C@H](c4ccc(CO)cc4)O3)c2)c1
InChI	InChI=1S/C38H39N3O6/c42-24-26-15-17-28(18-16-26)35-21-32(23-41-25-40-33-11-1-2-12-34(33)41)46-38(47-35)31-10-6-9-30(20-31)29-8-5-7-27(19-29)22-39-36(43)13-3-4-14-37(44)45/h1-2,5-12,15-20,25,32,35,38,42H,3-4,13-14,21-24H2,(H,39,43)(H,44,45)/t32-,35+,38+/m0/s1
InChIKey	YPRNTHFWHLDVGZ-IQNKFNROSA-N
XLogP	6.70
TPSA	122.91 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 6676997) is 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](Cn4cnc5ccccc54)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The InChIKey is YPRNTHFWHLDVGZ-IQNKFNROSA-N. The full InChI is InChI=1S/C38H39N3O6/c42-24-26-15-17-28(18-16-26)35-21-32(23-41-25-40-33-11-1-2-12-34(33)41)46-38(47-35)31-10-6-9-30(20-31)29-8-5-7-27(19-29)22-39-36(43)13-3-4-14-37(44)45/h1-2,5-12,15-20,25,32,35,38,42H,3-4,13-14,21-24H2,(H,39,43)(H,44,45)/t32-,35+,38+/m0/s1.

What are the key properties of 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 633.74 g/mol, XLogP of 6.70, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6676997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).