3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C29H40N4O4 — CID 69077765

IUPAC3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCCCNC(=O)NCC1CCN(c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)CC1
InChIInChI=1S/C29H40N4O4/c1-5-12-30-29(37)31-18-23-10-13-33(14-11-23)24-8-6-22(7-9-24)17-25(28(35)36)32-27(34)26-20(3)15-19(2)16-21(26)4/h6-9,15-16,23,25H,5,10-14,17-18H2,1-4H3,(H,32,34)(H,35,36)(H2,30,31,37)
InChIKeyRYXMTPQVVCXGQU-UHFFFAOYSA-N
MW508.66 g/mol
LogP3.96
Rot. Bonds10

About 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 69077765) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID69077765
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCCCNC(=O)NCC1CCN(c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)CC1
InChIInChI=1S/C29H40N4O4/c1-5-12-30-29(37)31-18-23-10-13-33(14-11-23)24-8-6-22(7-9-24)17-25(28(35)36)32-27(34)26-20(3)15-19(2)16-21(26)4/h6-9,15-16,23,25H,5,10-14,17-18H2,1-4H3,(H,32,34)(H,35,36)(H2,30,31,37)
InChIKeyRYXMTPQVVCXGQU-UHFFFAOYSA-N
XLogP3.96
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 69077765) is 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is CCCNC(=O)NCC1CCN(c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is RYXMTPQVVCXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-5-12-30-29(37)31-18-23-10-13-33(14-11-23)24-8-6-22(7-9-24)17-25(28(35)36)32-27(34)26-20(3)15-19(2)16-21(26)4/h6-9,15-16,23,25H,5,10-14,17-18H2,1-4H3,(H,32,34)(H,35,36)(H2,30,31,37).
What are the key properties of 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 508.66 g/mol, XLogP of 3.96, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(propylcarbamoylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 69077765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).