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

C27H26N6O4 — CID 10767633

IUPACN-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide
SMILESC[C@H](NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(=O)NCC(N)=O
InChIInChI=1S/C27H26N6O4/c1-16(26(36)29-14-22(28)34)31-23(35)15-30-27(37)20-12-7-11-19-24(32-17-8-3-2-4-9-17)18-10-5-6-13-21(18)33-25(19)20/h2-13,16H,14-15H2,1H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,33)/t16-/m0/s1
InChIKeyYRFHBDGCRFRNOQ-INIZCTEOSA-N
MW498.54 g/mol
LogP1.97
Rot. Bonds9

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

N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide (PubChem CID 10767633) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide
PubChem CID10767633
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC NameN-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide
SMILESC[C@H](NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(=O)NCC(N)=O
InChIInChI=1S/C27H26N6O4/c1-16(26(36)29-14-22(28)34)31-23(35)15-30-27(37)20-12-7-11-19-24(32-17-8-3-2-4-9-17)18-10-5-6-13-21(18)33-25(19)20/h2-13,16H,14-15H2,1H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,33)/t16-/m0/s1
InChIKeyYRFHBDGCRFRNOQ-INIZCTEOSA-N
XLogP1.97
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Related Compounds

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
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
N-(2-amino-2-oxoethyl)naphthalene-1-carboxamide
CID 4059241
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
(2S)-2-[[(2S)-2-[[9-[4-[[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]methyl]anilino]acridine-4-carbonyl]amino]-3-methylbutanoyl]amino]butanediamide
CID 102245620
9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride
CID 11671576
(2S)-N-(2-amino-2-oxoethyl)-2-(propanoylamino)propanamide
CID 138691369
(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]propanamide
CID 71358548
(2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide
CID 102245618
3-[[4-(2-morpholin-4-ylethylcarbamoyl)acridin-9-yl]amino]propanoic acid
CID 102280735
N-(2-amino-2-oxoethyl)-2-naphthalen-1-ylacetamide
CID 9294847
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide?
The IUPAC name of N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide (CID 10767633) is N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide?
The canonical SMILES for N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide is C[C@H](NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(=O)NCC(N)=O.
What is the InChIKey of N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide?
The InChIKey is YRFHBDGCRFRNOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-16(26(36)29-14-22(28)34)31-23(35)15-30-27(37)20-12-7-11-19-24(32-17-8-3-2-4-9-17)18-10-5-6-13-21(18)33-25(19)20/h2-13,16H,14-15H2,1H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,33)/t16-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide?
N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 1.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-anilinoacridine-4-carboxamide is sourced from PubChem (CID 10767633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).