2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid

C33H42N6O9 — CID 70039511

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid
SMILESCc1cc(COc2ccc(C3(N4CCN(CCCC(=O)O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.NC(CO)(CO)CO
InChIInChI=1S/C29H31N5O6.C4H11NO3/c1-19-17-20(23-5-2-3-6-24(23)30-19)18-40-22-10-8-21(9-11-22)29(26(37)31-28(39)32-27(29)38)34-15-13-33(14-16-34)12-4-7-25(35)36;5-4(1-6,2-7)3-8/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3,(H,35,36)(H2,31,32,37,38,39);6-8H,1-3,5H2
InChIKeyRWIDPKOVMJOCDV-UHFFFAOYSA-N
MW666.73 g/mol
LogP-0.17
Rot. Bonds12

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid (PubChem CID 70039511) has the molecular formula C33H42N6O9 and a molecular weight of 666.73 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid
PubChem CID70039511
Molecular FormulaC33H42N6O9
Molecular Weight666.73 g/mol
Exact Mass666.30
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid
SMILESCc1cc(COc2ccc(C3(N4CCN(CCCC(=O)O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.NC(CO)(CO)CO
InChIInChI=1S/C29H31N5O6.C4H11NO3/c1-19-17-20(23-5-2-3-6-24(23)30-19)18-40-22-10-8-21(9-11-22)29(26(37)31-28(39)32-27(29)38)34-15-13-33(14-16-34)12-4-7-25(35)36;5-4(1-6,2-7)3-8/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3,(H,35,36)(H2,31,32,37,38,39);6-8H,1-3,5H2
InChIKeyRWIDPKOVMJOCDV-UHFFFAOYSA-N
XLogP-0.17
TPSA227.88 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 5-0.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid (CID 70039511) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid is Cc1cc(COc2ccc(C3(N4CCN(CCCC(=O)O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid?
The InChIKey is RWIDPKOVMJOCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6.C4H11NO3/c1-19-17-20(23-5-2-3-6-24(23)30-19)18-40-22-10-8-21(9-11-22)29(26(37)31-28(39)32-27(29)38)34-15-13-33(14-16-34)12-4-7-25(35)36;5-4(1-6,2-7)3-8/h2-3,5-6,8-11,17H,4,7,12-16,18H2,1H3,(H,35,36)(H2,31,32,37,38,39);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid has a molecular weight of 666.73 g/mol, XLogP of -0.17, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 70039511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).