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

C30H29Cl2N5O5 — CID 23647467

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)Cc2ccncc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1
InChIKeyAETHIMYWIBZKJL-BUEOBDSRSA-N
MW610.50 g/mol
LogP4.16
Rot. Bonds9

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647467) has the molecular formula C30H29Cl2N5O5 and a molecular weight of 610.50 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-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-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647467
Molecular FormulaC30H29Cl2N5O5
Molecular Weight610.50 g/mol
Exact Mass609.15
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)Cc2ccncc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1
InChIKeyAETHIMYWIBZKJL-BUEOBDSRSA-N
XLogP4.16
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-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-(2-pyridin-4-ylacetyl)-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-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647467) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-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-(2-pyridin-4-ylacetyl)-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-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)Cc2ccncc2)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is AETHIMYWIBZKJL-BUEOBDSRSA-N. The full InChI is InChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 610.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-pyridin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).