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

C29H33Cl2N5O6 — CID 23647461

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-morpholin-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)CN2CCOCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C29H33Cl2N5O6/c30-21-14-32-15-22(31)25(21)27(38)33-19-5-1-17(2-6-19)13-23(29(40)41)34-28(39)26-18-3-7-20(8-4-18)36(26)24(37)16-35-9-11-42-12-10-35/h1-2,5-6,14-15,18,20,23,26H,3-4,7-13,16H2,(H,33,38)(H,34,39)(H,40,41)/t18?,20?,23-,26-/m0/s1
InChIKeyDYPZQFUYMTUFEO-VUFXRGBUSA-N
MW618.52 g/mol
LogP2.85
Rot. Bonds9

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-morpholin-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-morpholin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647461) has the molecular formula C29H33Cl2N5O6 and a molecular weight of 618.52 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-morpholin-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-morpholin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647461
Molecular FormulaC29H33Cl2N5O6
Molecular Weight618.52 g/mol
Exact Mass617.18
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-morpholin-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)CN2CCOCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C29H33Cl2N5O6/c30-21-14-32-15-22(31)25(21)27(38)33-19-5-1-17(2-6-19)13-23(29(40)41)34-28(39)26-18-3-7-20(8-4-18)36(26)24(37)16-35-9-11-42-12-10-35/h1-2,5-6,14-15,18,20,23,26H,3-4,7-13,16H2,(H,33,38)(H,34,39)(H,40,41)/t18?,20?,23-,26-/m0/s1
InChIKeyDYPZQFUYMTUFEO-VUFXRGBUSA-N
XLogP2.85
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-morpholin-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-morpholin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647461) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-morpholin-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-morpholin-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-morpholin-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)CN2CCOCC2)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-morpholin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is DYPZQFUYMTUFEO-VUFXRGBUSA-N. The full InChI is InChI=1S/C29H33Cl2N5O6/c30-21-14-32-15-22(31)25(21)27(38)33-19-5-1-17(2-6-19)13-23(29(40)41)34-28(39)26-18-3-7-20(8-4-18)36(26)24(37)16-35-9-11-42-12-10-35/h1-2,5-6,14-15,18,20,23,26H,3-4,7-13,16H2,(H,33,38)(H,34,39)(H,40,41)/t18?,20?,23-,26-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(2-morpholin-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-morpholin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 618.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-morpholin-4-ylacetyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).