(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C36H40Cl2N4O2 — CID 46226543

IUPAC(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C36H40Cl2N4O2/c1-41-27-15-17-31(41)33(29(19-27)21-3-7-23(37)8-4-21)35(43)39-25-11-13-26(14-12-25)40-36(44)34-30(22-5-9-24(38)10-6-22)20-28-16-18-32(34)42(28)2/h3-14,27-34H,15-20H2,1-2H3,(H,39,43)(H,40,44)/t27?,28?,29-,30-,31?,32?,33-,34+/m1/s1
InChIKeyGSKKFMDTLUPADS-PHBSMUBBSA-N
MW631.65 g/mol
LogP7.40
Rot. Bonds6

About (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 46226543) has the molecular formula C36H40Cl2N4O2 and a molecular weight of 631.65 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID46226543
Molecular FormulaC36H40Cl2N4O2
Molecular Weight631.65 g/mol
Exact Mass630.25
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C36H40Cl2N4O2/c1-41-27-15-17-31(41)33(29(19-27)21-3-7-23(37)8-4-21)35(43)39-25-11-13-26(14-12-25)40-36(44)34-30(22-5-9-24(38)10-6-22)20-28-16-18-32(34)42(28)2/h3-14,27-34H,15-20H2,1-2H3,(H,39,43)(H,40,44)/t27?,28?,29-,30-,31?,32?,33-,34+/m1/s1
InChIKeyGSKKFMDTLUPADS-PHBSMUBBSA-N
XLogP7.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 46226543) is (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is CN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is GSKKFMDTLUPADS-PHBSMUBBSA-N. The full InChI is InChI=1S/C36H40Cl2N4O2/c1-41-27-15-17-31(41)33(29(19-27)21-3-7-23(37)8-4-21)35(43)39-25-11-13-26(14-12-25)40-36(44)34-30(22-5-9-24(38)10-6-22)20-28-16-18-32(34)42(28)2/h3-14,27-34H,15-20H2,1-2H3,(H,39,43)(H,40,44)/t27?,28?,29-,30-,31?,32?,33-,34+/m1/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 631.65 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 46226543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).