7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid

C37H46N2O7 — CID 5196481

About 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid

7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 5196481) has the molecular formula C37H46N2O7 and a molecular weight of 630.78 g/mol. Its IUPAC name is 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 5196481
• Molecular Formula: C37H46N2O7
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.33
• IUPAC Name: 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C37H46N2O7/c40-24-26-14-16-28(17-15-26)34-21-33(23-39-18-6-11-32(39)25-41)45-37(46-34)31-10-5-9-30(20-31)29-8-4-7-27(19-29)22-38-35(42)12-2-1-3-13-36(43)44/h4-5,7-10,14-17,19-20,32-34,37,40-41H,1-3,6,11-13,18,21-25H2,(H,38,42)(H,43,44)
• InChIKey: XCPVQZDRAHODGD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (CID 5196481) is 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The InChIKey is XCPVQZDRAHODGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O7/c40-24-26-14-16-28(17-15-26)34-21-33(23-39-18-6-11-32(39)25-41)45-37(46-34)31-10-5-9-30(20-31)29-8-4-7-27(19-29)22-38-35(42)12-2-1-3-13-36(43)44/h4-5,7-10,14-17,19-20,32-34,37,40-41H,1-3,6,11-13,18,21-25H2,(H,38,42)(H,43,44).

What are the key properties of 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 630.78 g/mol, XLogP of 5.50, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 5196481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).