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

C33H34Cl2N4O7 — CID 23647463

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc(OC)c1
InChIInChI=1S/C33H34Cl2N4O7/c1-45-23-11-19(12-24(15-23)46-2)14-28(40)39-22-9-5-20(6-10-22)30(39)32(42)38-27(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-25(34)16-36-17-26(29)35/h3-4,7-8,11-12,15-17,20,22,27,30H,5-6,9-10,13-14H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,27-,30-/m0/s1
InChIKeyLKXIKAPJFRPKFK-FBTLBYJRSA-N
MW669.56 g/mol
LogP4.78
Rot. Bonds11

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(3,5-dimethoxyphenyl)acetyl]-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-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647463) has the molecular formula C33H34Cl2N4O7 and a molecular weight of 669.56 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(3,5-dimethoxyphenyl)acetyl]-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-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647463
Molecular FormulaC33H34Cl2N4O7
Molecular Weight669.56 g/mol
Exact Mass668.18
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc(OC)c1
InChIInChI=1S/C33H34Cl2N4O7/c1-45-23-11-19(12-24(15-23)46-2)14-28(40)39-22-9-5-20(6-10-22)30(39)32(42)38-27(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-25(34)16-36-17-26(29)35/h3-4,7-8,11-12,15-17,20,22,27,30H,5-6,9-10,13-14H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,27-,30-/m0/s1
InChIKeyLKXIKAPJFRPKFK-FBTLBYJRSA-N
XLogP4.78
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.56
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(3,5-dimethoxyphenyl)acetyl]-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-(3,5-dimethoxyphenyl)acetyl]-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-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647463) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(3,5-dimethoxyphenyl)acetyl]-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-(3,5-dimethoxyphenyl)acetyl]-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-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is COc1cc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc(OC)c1.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is LKXIKAPJFRPKFK-FBTLBYJRSA-N. The full InChI is InChI=1S/C33H34Cl2N4O7/c1-45-23-11-19(12-24(15-23)46-2)14-28(40)39-22-9-5-20(6-10-22)30(39)32(42)38-27(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-25(34)16-36-17-26(29)35/h3-4,7-8,11-12,15-17,20,22,27,30H,5-6,9-10,13-14H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,27-,30-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(3,5-dimethoxyphenyl)acetyl]-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-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 669.56 g/mol, XLogP of 4.78, 11 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-(3,5-dimethoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).