(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

C31H31Cl2N5O5 — CID 23647475

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C31H31Cl2N5O5/c1-17-2-8-21(9-3-17)36-31(43)38-22-12-6-19(7-13-22)27(38)29(40)37-25(30(41)42)14-18-4-10-20(11-5-18)35-28(39)26-23(32)15-34-16-24(26)33/h2-5,8-11,15-16,19,22,25,27H,6-7,12-14H2,1H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)/t19?,22?,25-,27-/m0/s1
InChIKeyDUWLKGNMGKKVBH-GJWJORNXSA-N
MW624.53 g/mol
LogP5.54
Rot. Bonds8

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647475) has the molecular formula C31H31Cl2N5O5 and a molecular weight of 624.53 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647475
Molecular FormulaC31H31Cl2N5O5
Molecular Weight624.53 g/mol
Exact Mass623.17
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C31H31Cl2N5O5/c1-17-2-8-21(9-3-17)36-31(43)38-22-12-6-19(7-13-22)27(38)29(40)37-25(30(41)42)14-18-4-10-20(11-5-18)35-28(39)26-23(32)15-34-16-24(26)33/h2-5,8-11,15-16,19,22,25,27H,6-7,12-14H2,1H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)/t19?,22?,25-,27-/m0/s1
InChIKeyDUWLKGNMGKKVBH-GJWJORNXSA-N
XLogP5.54
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647475) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is Cc1ccc(NC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is DUWLKGNMGKKVBH-GJWJORNXSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5/c1-17-2-8-21(9-3-17)36-31(43)38-22-12-6-19(7-13-22)27(38)29(40)37-25(30(41)42)14-18-4-10-20(11-5-18)35-28(39)26-23(32)15-34-16-24(26)33/h2-5,8-11,15-16,19,22,25,27H,6-7,12-14H2,1H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)/t19?,22?,25-,27-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 624.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).