3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide

C33H43N11O4 — CID 91530628

IUPAC3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide
SMILESNC1CC(N)CN(c2nc(Nc3ccc(C(=O)CC(=O)NC(Cc4ccccc4)C4=COCO4)cc3)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C33H43N11O4/c34-22-11-23(35)15-43(14-22)32-40-31(41-33(42-32)44-16-24(36)12-25(37)17-44)38-26-8-6-21(7-9-26)28(45)13-30(46)39-27(29-18-47-19-48-29)10-20-4-2-1-3-5-20/h1-9,18,22-25,27H,10-17,19,34-37H2,(H,39,46)(H,38,40,41,42)
InChIKeyVVYLGOAPPVIULH-UHFFFAOYSA-N
MW657.78 g/mol
LogP0.49
Rot. Bonds11

About 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide

3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide (PubChem CID 91530628) has the molecular formula C33H43N11O4 and a molecular weight of 657.78 g/mol. Its IUPAC name is 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide
PubChem CID91530628
Molecular FormulaC33H43N11O4
Molecular Weight657.78 g/mol
Exact Mass657.35
IUPAC Name3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide
SMILESNC1CC(N)CN(c2nc(Nc3ccc(C(=O)CC(=O)NC(Cc4ccccc4)C4=COCO4)cc3)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C33H43N11O4/c34-22-11-23(35)15-43(14-22)32-40-31(41-33(42-32)44-16-24(36)12-25(37)17-44)38-26-8-6-21(7-9-26)28(45)13-30(46)39-27(29-18-47-19-48-29)10-20-4-2-1-3-5-20/h1-9,18,22-25,27H,10-17,19,34-37H2,(H,39,46)(H,38,40,41,42)
InChIKeyVVYLGOAPPVIULH-UHFFFAOYSA-N
XLogP0.49
TPSA225.89 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide?
The IUPAC name of 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide (CID 91530628) is 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide.
What is the SMILES notation for 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide?
The canonical SMILES for 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide is NC1CC(N)CN(c2nc(Nc3ccc(C(=O)CC(=O)NC(Cc4ccccc4)C4=COCO4)cc3)nc(N3CC(N)CC(N)C3)n2)C1.
What is the InChIKey of 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide?
The InChIKey is VVYLGOAPPVIULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N11O4/c34-22-11-23(35)15-43(14-22)32-40-31(41-33(42-32)44-16-24(36)12-25(37)17-44)38-26-8-6-21(7-9-26)28(45)13-30(46)39-27(29-18-47-19-48-29)10-20-4-2-1-3-5-20/h1-9,18,22-25,27H,10-17,19,34-37H2,(H,39,46)(H,38,40,41,42).
What are the key properties of 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide?
3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide has a molecular weight of 657.78 g/mol, XLogP of 0.49, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide is sourced from PubChem (CID 91530628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).