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

C30H30Cl2N4O4 — CID 23644709

IUPAC(2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H30Cl2N4O4/c31-23-15-33-16-24(32)26(23)28(37)34-21-10-6-18(7-11-21)14-25(30(39)40)35-29(38)27-20-8-12-22(13-9-20)36(27)17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,34,37)(H,35,38)(H,39,40)/t20?,22?,25-,27-/m0/s1
InChIKeyNSZHCWHFRGMFEJ-CSIAGXPTSA-N
MW581.50 g/mol
LogP5.20
Rot. Bonds9

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

(2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 23644709) has the molecular formula C30H30Cl2N4O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID23644709
Molecular FormulaC30H30Cl2N4O4
Molecular Weight581.50 g/mol
Exact Mass580.16
IUPAC Name(2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H30Cl2N4O4/c31-23-15-33-16-24(32)26(23)28(37)34-21-10-6-18(7-11-21)14-25(30(39)40)35-29(38)27-20-8-12-22(13-9-20)36(27)17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,34,37)(H,35,38)(H,39,40)/t20?,22?,25-,27-/m0/s1
InChIKeyNSZHCWHFRGMFEJ-CSIAGXPTSA-N
XLogP5.20
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 23644709) is (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is NSZHCWHFRGMFEJ-CSIAGXPTSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4/c31-23-15-33-16-24(32)26(23)28(37)34-21-10-6-18(7-11-21)14-25(30(39)40)35-29(38)27-20-8-12-22(13-9-20)36(27)17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,34,37)(H,35,38)(H,39,40)/t20?,22?,25-,27-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 581.50 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-benzyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 23644709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).