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

C33H34Cl2N4O6 — CID 58724404

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCOc1cccc(CCC(=O)N2C3CCC(CC3)C2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIInChI=1S/C33H34Cl2N4O6/c1-45-24-4-2-3-19(15-24)7-14-28(40)39-23-12-8-21(9-13-23)30(39)32(42)38-27(33(43)44)16-20-5-10-22(11-6-20)37-31(41)29-25(34)17-36-18-26(29)35/h2-6,10-11,15,17-18,21,23,27,30H,7-9,12-14,16H2,1H3,(H,37,41)(H,38,42)(H,43,44)/t21?,23?,27-,30?/m0/s1
InChIKeyIDGXAODNUQHORP-KXIKPZHYSA-N
MW653.56 g/mol
LogP5.16
Rot. Bonds11

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 58724404) has the molecular formula C33H34Cl2N4O6 and a molecular weight of 653.56 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-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-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID58724404
Molecular FormulaC33H34Cl2N4O6
Molecular Weight653.56 g/mol
Exact Mass652.19
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCOc1cccc(CCC(=O)N2C3CCC(CC3)C2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIInChI=1S/C33H34Cl2N4O6/c1-45-24-4-2-3-19(15-24)7-14-28(40)39-23-12-8-21(9-13-23)30(39)32(42)38-27(33(43)44)16-20-5-10-22(11-6-20)37-31(41)29-25(34)17-36-18-26(29)35/h2-6,10-11,15,17-18,21,23,27,30H,7-9,12-14,16H2,1H3,(H,37,41)(H,38,42)(H,43,44)/t21?,23?,27-,30?/m0/s1
InChIKeyIDGXAODNUQHORP-KXIKPZHYSA-N
XLogP5.16
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.56
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-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-[[2-[3-(3-methoxyphenyl)propanoyl]-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-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 58724404) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-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-[[2-[3-(3-methoxyphenyl)propanoyl]-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-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is COc1cccc(CCC(=O)N2C3CCC(CC3)C2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is IDGXAODNUQHORP-KXIKPZHYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O6/c1-45-24-4-2-3-19(15-24)7-14-28(40)39-23-12-8-21(9-13-23)30(39)32(42)38-27(33(43)44)16-20-5-10-22(11-6-20)37-31(41)29-25(34)17-36-18-26(29)35/h2-6,10-11,15,17-18,21,23,27,30H,7-9,12-14,16H2,1H3,(H,37,41)(H,38,42)(H,43,44)/t21?,23?,27-,30?/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 653.56 g/mol, XLogP of 5.16, 11 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-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58724404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).