(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C27H23Cl2N3O4 — CID 87461915

IUPAC(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESC[C@]1(Cc2ccccc2)C(=O)C=C1N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C27H23Cl2N3O4/c1-27(13-17-5-3-2-4-6-17)22(12-23(27)33)32-21(26(35)36)11-16-7-9-18(10-8-16)31-25(34)24-19(28)14-30-15-20(24)29/h2-10,12,14-15,21,32H,11,13H2,1H3,(H,31,34)(H,35,36)/t21-,27+/m0/s1
InChIKeyGMQVOOZBXMPXFF-KDYSTLNUSA-N
MW524.40 g/mol
LogP4.94
Rot. Bonds9

About (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 87461915) has the molecular formula C27H23Cl2N3O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID87461915
Molecular FormulaC27H23Cl2N3O4
Molecular Weight524.40 g/mol
Exact Mass523.11
IUPAC Name(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESC[C@]1(Cc2ccccc2)C(=O)C=C1N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C27H23Cl2N3O4/c1-27(13-17-5-3-2-4-6-17)22(12-23(27)33)32-21(26(35)36)11-16-7-9-18(10-8-16)31-25(34)24-19(28)14-30-15-20(24)29/h2-10,12,14-15,21,32H,11,13H2,1H3,(H,31,34)(H,35,36)/t21-,27+/m0/s1
InChIKeyGMQVOOZBXMPXFF-KDYSTLNUSA-N
XLogP4.94
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoic acid
CID 87462361
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid
CID 69416298
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20773532
(2S)-2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69419743
2-[(6-benzylsulfanylpyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69419697
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
CID 11409756
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-ethyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]propanoate
CID 20773558
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 10303167
6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid
CID 69417118
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid
CID 10886589

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 87461915) is (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is C[C@]1(Cc2ccccc2)C(=O)C=C1N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is GMQVOOZBXMPXFF-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4/c1-27(13-17-5-3-2-4-6-17)22(12-23(27)33)32-21(26(35)36)11-16-7-9-18(10-8-16)31-25(34)24-19(28)14-30-15-20(24)29/h2-10,12,14-15,21,32H,11,13H2,1H3,(H,31,34)(H,35,36)/t21-,27+/m0/s1.
What are the key properties of (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 524.40 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 87461915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).