N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide

C28H28N6O6 — CID 10697798

IUPACN-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide
SMILESNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12
InChIInChI=1S/C28H28N6O6/c29-26(38)21(14-35)34-28(40)22(15-36)32-23(37)13-30-27(39)19-11-6-10-18-24(31-16-7-2-1-3-8-16)17-9-4-5-12-20(17)33-25(18)19/h1-12,21-22,35-36H,13-15H2,(H2,29,38)(H,30,39)(H,31,33)(H,32,37)(H,34,40)/t21-,22-/m0/s1
InChIKeyHHJNRCOGKNDWGU-VXKWHMMOSA-N
MW544.57 g/mol
LogP0.30
Rot. Bonds11

About N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide

N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide (PubChem CID 10697798) has the molecular formula C28H28N6O6 and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide
PubChem CID10697798
Molecular FormulaC28H28N6O6
Molecular Weight544.57 g/mol
Exact Mass544.21
IUPAC NameN-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide
SMILESNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12
InChIInChI=1S/C28H28N6O6/c29-26(38)21(14-35)34-28(40)22(15-36)32-23(37)13-30-27(39)19-11-6-10-18-24(31-16-7-2-1-3-8-16)17-9-4-5-12-20(17)33-25(18)19/h1-12,21-22,35-36H,13-15H2,(H2,29,38)(H,30,39)(H,31,33)(H,32,37)(H,34,40)/t21-,22-/m0/s1
InChIKeyHHJNRCOGKNDWGU-VXKWHMMOSA-N
XLogP0.30
TPSA195.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 50.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide?
The IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide (CID 10697798) is N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide?
The canonical SMILES for N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide is NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12.
What is the InChIKey of N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide?
The InChIKey is HHJNRCOGKNDWGU-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H28N6O6/c29-26(38)21(14-35)34-28(40)22(15-36)32-23(37)13-30-27(39)19-11-6-10-18-24(31-16-7-2-1-3-8-16)17-9-4-5-12-20(17)33-25(18)19/h1-12,21-22,35-36H,13-15H2,(H2,29,38)(H,30,39)(H,31,33)(H,32,37)(H,34,40)/t21-,22-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide?
N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide has a molecular weight of 544.57 g/mol, XLogP of 0.30, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide is sourced from PubChem (CID 10697798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).